BrexpiprazoleN-Oxide
PubChem CID
134398517
Structure
Molecular Formula
Synonyms
- BrexpiprazoleN-Oxide
- 1191900-58-9
- U3EL4FX5YF
- OPC-34835 fre
- UNII-U3EL4FX5YF
Molecular Weight
449.6 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2018-06-23
- Modify:2024-12-07
Chemical Structure Depiction
7-[4-[4-(1-benzothiophen-4-yl)-1-oxidopiperazin-1-ium-1-yl]butoxy]-1H-quinolin-2-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C25H27N3O3S/c29-25-9-7-19-6-8-20(18-22(19)26-25)31-16-2-1-13-28(30)14-11-27(12-15-28)23-4-3-5-24-21(23)10-17-32-24/h3-10,17-18H,1-2,11-16H2,(H,26,29)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
OAVMANIAJDSQQC-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1C[N+](CCN1C2=C3C=CSC3=CC=C2)(CCCCOC4=CC5=C(C=C4)C=CC(=O)N5)[O-]
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C25H27N3O3S
Computed by PubChem 2.2 (PubChem release 2021.10.14)
1191900-58-9
- BrexpiprazoleN-Oxide
- 1191900-58-9
- U3EL4FX5YF
- OPC-34835 fre
- UNII-U3EL4FX5YF
- Brexpiprazole N-Oxide
- 2(1H)-Quinolinone, 7-(4-(4-benzo(b)thien-4-yl-1-oxido-1-piperazinyl)butoxy)-
- 7-[4-(4-Benzo[b]thien-4-yl-1-oxido-1-piperazinyl)butoxy]-2(1H)-quinolinone; Brexpiprazole Impurity 3
- SCHEMBL20029446
- DB-186489
- CS-0166014
- 7-[4-(4-Benzo[b]thien-4-yl-1-oxido-1-piperazinyl)butoxy]-2(1h)-quinolinone
- 4-(benzo[b]thiophen-4-yl)-1-(4-((2-oxo-1,2-dihydroquinolin-7-yl)oxy)butyl)piperazine 1-oxide? (Brexpiprazole Impurity pound(c)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
449.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
4.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
449.17731291 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
449.17731291 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
87.9Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
32
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
681
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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)
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.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=OAVMANIAJDSQQC-UHFFFAOYSA-N
- 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#linking
- PubChem
- PATENTSCOPE (WIPO)SID 398149499https://pubchem.ncbi.nlm.nih.gov/substance/398149499
CONTENTS