1,3-Diaza-2-phosphatricyclo(3.3.1.1(sup3,7))decan-6-one, 5,7-dimethyl-2-phenoxy-, 2-oxide
PubChem CID
627826
Structure
Molecular Formula
Synonyms
- 172881-99-1
- 5,7-Dimethyl-2,6-dioxo-2-phenoxy-1,3-diaza-2-phosphaadamantane
- 1,3-Diaza-2-phosphatricyclo(3.3.1.1(sup3,7))decan-6-one, 5,7-dimethyl-2-phenoxy-, 2-oxide
- 5,7-Dimethyl-2-phenoxy-1,3-diaza-2-phosphatricyclo(3.3.1.1(sup3,7))decan-6-one 2-oxide
- DTXSID70169416
Molecular Weight
306.30 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2005-03-28
- Modify:2025-01-18
Chemical Structure Depiction
5,7-dimethyl-2-oxo-2-phenoxy-1,3-diaza-2λ5-phosphatricyclo[3.3.1.13,7]decan-6-one
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C15H19N2O3P/c1-14-8-16-10-15(2,13(14)18)11-17(9-14)21(16,19)20-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
QGAFLKLNVGYKBZ-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CC12CN3CC(C1=O)(CN(C2)P3(=O)OC4=CC=CC=C4)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C15H19N2O3P
Computed by PubChem 2.2 (PubChem release 2024.11.20)
172881-99-1
- 172881-99-1
- 5,7-Dimethyl-2,6-dioxo-2-phenoxy-1,3-diaza-2-phosphaadamantane
- 1,3-Diaza-2-phosphatricyclo(3.3.1.1(sup3,7))decan-6-one, 5,7-dimethyl-2-phenoxy-, 2-oxide
- 5,7-Dimethyl-2-phenoxy-1,3-diaza-2-phosphatricyclo(3.3.1.1(sup3,7))decan-6-one 2-oxide
- DTXSID70169416
- 5,7-dimethyl-2-phenoxy-1,3-diaza-2-phosphatricyclo[3.3.1.1~3,7~]decan-6-one 2-oxide
- Oprea1_098984
- Oprea1_168802
- MLS000104864
- CHEMBL1447705
- DTXCID3091907
- QGAFLKLNVGYKBZ-UHFFFAOYSA-N
- HMS1580I07
- HMS2343J03
- STK721105
- AKOS001713620
- SMR000054796
- EU-0017323
- AE-848/31945028
- AG-690/11353856
- 5,7-dimethyl-2-oxo-2-phenoxy-1,3-diaza-2lambda5-phosphatricyclo[3.3.1.13,7]decan-6-one
- 5,7-Dimethyl-2-oxo-2-phenoxy-1,3-diaza-phospha-tricyclo[3.3.1.13,7]decan-6-one
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
306.30 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
1.5
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
306.11332947 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
306.11332947 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
49.9 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
485
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)
NIST Number
274682
Library
Main library
Total Peaks
110
m/z Top Peak
306
m/z 2nd Highest
184
m/z 3rd Highest
307
Thumbnail
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Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- 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.html
- ChemIDplus1,3-Diaza-2-phosphatricyclo(3.3.1.1(sup3,7))decan-6-one, 5,7-dimethyl-2-phenoxy-, 2-oxidehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0172881991ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox1,3-Diaza-2-phosphatricyclo(3.3.1.1(sup3,7))decan-6-one, 5,7-dimethyl-2-phenoxy-, 2-oxidehttps://comptox.epa.gov/dashboard/DTXSID70169416CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law5,7-Dimethyl-2-oxo-2-phenoxy-1,3-diaza-phospha-tricyclo[3.3.1.13,7]decan-6-onehttp://www.nist.gov/srd/nist1a.cfm
- Wikidata1,3-Diaza-2-phosphatricyclo(3.3.1.1(sup3,7))decan-6-one, 5,7-dimethyl-2-phenoxy-, 2-oxidehttps://www.wikidata.org/wiki/Q83039103
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS