7-[(3-Chlorobenzyl)oxy]-4-[(Methylamino)methyl]-2h-Chromen-2-One
PubChem CID
11616886
Structure
Molecular Formula
Synonyms
- 911290-20-5
- NW-1172
- 7-[(3-Chlorobenzyl)oxy]-4-[(Methylamino)methyl]-2h-Chromen-2-One
- NW-1772 free base
- XT4DJB88UB
Molecular Weight
329.8 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2006-10-26
- Modify:2024-12-28
Chemical Structure Depiction
7-[(3-chlorophenyl)methoxy]-4-(methylaminomethyl)chromen-2-one
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C18H16ClNO3/c1-20-10-13-8-18(21)23-17-9-15(5-6-16(13)17)22-11-12-3-2-4-14(19)7-12/h2-9,20H,10-11H2,1H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
JMGUSOLCNQVZCT-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CNCC1=CC(=O)OC2=C1C=CC(=C2)OCC3=CC(=CC=C3)Cl
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)
C18H16ClNO3
Computed by PubChem 2.2 (PubChem release 2024.11.20)
911290-20-5
- 7-((3-chlorobenzyl)oxy)-4-((methylamino)methyl)-2H-chromen-2-one
- NW 1772
- NW-1772
- NW1772
- 911290-20-5
- NW-1172
- 7-[(3-Chlorobenzyl)oxy]-4-[(Methylamino)methyl]-2h-Chromen-2-One
- NW-1772 free base
- XT4DJB88UB
- 7-[(3-chlorophenyl)methoxy]-4-(methylaminomethyl)chromen-2-one
- 4-((Methylamino)methyl)-7-((3-chlorobenzyl)oxy)-2H-chromen-2-one
- 2H-1-Benzopyran-2-one, 7-((3-chlorophenyl)methoxy)-4-((methylamino)methyl)-
- 7-((3-Chlorophenyl)methoxy)-4-((methylamino)methyl)-2H-1-benzopyran-2-one
- UNII-XT4DJB88UB
- CHEMBL239507
- SCHEMBL4208371
- BDBM19188
- JMGUSOLCNQVZCT-UHFFFAOYSA-N
- 7-[(3-chlorophenyl)methoxy]-4-[(methylamino)methyl]chromen-2-one
- AKOS015994546
- DB07513
- DE-0005
- PD005117
- NS00071228
- Q27096732
- 7-(3-chlorobenzyloxy)-4-(methylamino)methyl-coumarin, 2
- 4-[(Methylamino)methyl]-7-(3-chlorobenzyloxy)-2H-chromen-2-one
- 7-[(3-chlorophenyl)methoxy]-4-[(methylamino)methyl]-2H-chromen-2-one
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
329.8 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
2.9
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
329.0818711 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
329.0818711 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
47.6Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
454
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Pharmaceuticals -> Listed in ZINC15
S55 | ZINC15PHARMA | Pharmaceuticals from ZINC15 | DOI:10.5281/zenodo.3247749
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=JMGUSOLCNQVZCT-UHFFFAOYSA-N
PDBe Ligand Code
PDBe Conformer
- BindingDBLICENSEAll data curated by BindingDB staff are provided under the Creative Commons Attribution 3.0 License (https://creativecommons.org/licenses/by/3.0/us/).https://www.bindingdb.org/rwd/bind/info.jsp7-(3-chlorobenzyloxy)-4-(methylamino)methyl-coumarin, 2https://www.bindingdb.org/rwd/bind/chemsearch/marvin/MolStructure.jsp?monomerid=19188
- DrugBankLICENSECreative Common's Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/legalcode)https://www.drugbank.ca/legal/terms_of_use7-[(3-CHLOROBENZYL)OXY]-4-[(METHYLAMINO)METHYL]-2H-CHROMEN-2-ONEhttps://www.drugbank.ca/drugs/DB07513
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linkingNW-1772 FREE BASEhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/XT4DJB88UB
- Metabolomics Workbench7-[(3-CHLOROBENZYL)OXY]-4-[(METHYLAMINO)METHYL]-2H-CHROMEN-2-ONEhttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=150686
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/Nw-1172NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- Protein Data Bank in Europe (PDBe)
- RCSB Protein Data Bank (RCSB PDB)LICENSEData files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute the original authors of that structural data.https://www.rcsb.org/pages/policies
- Wikidata7-[(3-CHLOROBENZYL)OXY]-4-[(METHYLAMINO)METHYL]-2H-CHROMEN-2-ONEhttps://www.wikidata.org/wiki/Q27096732
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.html7-((3-chlorobenzyl)oxy)-4-((methylamino)methyl)-2H-chromen-2-onehttps://www.ncbi.nlm.nih.gov/mesh/67545540
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 391611076https://pubchem.ncbi.nlm.nih.gov/substance/391611076
CONTENTS