Rucaparib Impurity 4

CAT: 1596-AR-R11667-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-R11667-02Size:25 Units

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CAS Number

283173-84-2

Synonyms

4- (8-fluoro-1-oxo-2,3,4,6-tetrahydro-1H-azepino[5,4,3-cd]indol-5-yl) benzaldehyde

Molecular Formula

C18H13FN2O2

Molecular Weight

308.31

API Name

Rucaparib

Chemical Information

4-(8-Fluoro-3,4,5,6-tetrahydro-6-oxo-1H-pyrrolo(4,3,2-ef)(2)benzazepin-2-yl)benzaldehyde

CAS Number	283173-84-2
PubChem CID	22266721
IUPAC Name	4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)benzaldehyde
Molecular Formula	C18H13FN2O2
Molecular Weight	308.3
XLogP	2.6
Topological Polar Surface Area	62
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	23
Formal Charge	0
Complexity	478

SMILES

C1CNC(=O)C2=C3C1=C(NC3=CC(=C2)F)C4=CC=C(C=C4)C=O

InChI

InChI=1S/C18H13FN2O2/c19-12-7-14-16-13(5-6-20-18(14)23)17(21-15(16)8-12)11-3-1-10(9-22)2-4-11/h1-4,7-9,21H,5-6H2,(H,20,23)

InChIKey

OTDOQRYPYDPPNO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 283173-84-2

CID: 22266721

Formula: C18H13FN2O2

MW: 308.3

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	308.3
XLogP3	2.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	308.09610582
Monoisotopic Mass	308.09610582
Topological Polar Surface Area	62 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	478
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes