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Brexpiprazole Impurity E

CAT: 1299-RM-R182405-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-R182405-04Size:100 mg
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CAS Number
1191900-58-9
Synonyms
4- (benzo[b]thiophen-4-yl) -1- (4- ((2-oxo-1,2-dihydroquinolin-7-yl) oxy) butyl) piperazine 1-oxide
Molecular Formula
C25H27N3O3S
Molecular Weight
449.57
Target Alternative Name
Brexpiprazole
Product Name Synonym
4- (benzo[b]thiophen-4-yl) -1- (4- ((2-oxo-1,2-dihydroquinolin-7-yl) oxy) butyl) piperazine 1-oxide

Chemical Information

Brexpiprazole N-Oxide
CAS Number1191900-58-9
PubChem CID134398517
IUPAC Name7-[4-[4-(1-benzothiophen-4-yl)-1-oxidopiperazin-1-ium-1-yl]butoxy]-1H-quinolin-2-one
Molecular FormulaC25H27N3O3S
Molecular Weight449.6
XLogP4.1
Topological Polar Surface Area87.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity681
SMILES
C1C[N+](CCN1C2=C3C=CSC3=CC=C2)(CCCCOC4=CC5=C(C=C4)C=CC(=O)N5)[O-]
InChI
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)
InChIKey
OAVMANIAJDSQQC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Brexpiprazole N-Oxide
CAS: 1191900-58-9
CID: 134398517
Formula: C25H27N3O3S
MW: 449.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight449.6
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass449.17731291
Monoisotopic Mass449.17731291
Topological Polar Surface Area87.9 Ų
Heavy Atom Count32
Formal Charge0
Complexity681
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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