Rucaparib Impurity 5

CAT: 1596-AR-R11668-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-R11668-02Size:25 Units

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CAS Number

1577983-73-3

Synonyms

5- (4- (aminomethyl) phenyl) -8-fluoro-2,3,4,6-tetrahydro-1H-azepino[5,4,3-cd]indol-1-one

Molecular Formula

C18H16FN3O

Molecular Weight

309.34

API Name

Rucaparib

Chemical Information

6H-Pyrrolo(4,3,2-ef)(2)benzazepin-6-one, 2-(4-(aminomethyl)phenyl)-8-fluoro-1,3,4,5-tetrahydro-

CAS Number	1577983-73-3
PubChem CID	146620586
IUPAC Name	2-[4-(aminomethyl)phenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
Molecular Formula	C18H16FN3O
Molecular Weight	309.3
XLogP	2
Topological Polar Surface Area	70.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	23
Formal Charge	0
Complexity	452

SMILES

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

InChI

InChI=1S/C18H16FN3O/c19-12-7-14-16-13(5-6-21-18(14)23)17(22-15(16)8-12)11-3-1-10(9-20)2-4-11/h1-4,7-8,22H,5-6,9,20H2,(H,21,23)

InChIKey

WJBQAAFBYRWCMC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1577983-73-3

CID: 146620586

Formula: C18H16FN3O

MW: 309.3

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	309.3
XLogP3	2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	309.12774030
Monoisotopic Mass	309.12774030
Topological Polar Surface Area	70.9 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	452
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