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Rucaparib Carboxylic Acid

CAT: 1596-AR-R11669-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-R11669-01Size:10 Units
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CAS Number
1577998-89-0
Synonyms
4- (8-fluoro-1-oxo-2,3,4,6-tetrahydro-1H-azepino[5,4,3-cd]indol-5-yl) benzoic acid
Molecular Formula
C18H13FN2O3
Molecular Weight
324.31
API Name
Rucaparib

Chemical Information

Benzoic acid, 4-(8-fluoro-3,4,5,6-tetrahydro-6-oxo-1H-pyrrolo(4,3,2-ef)(2)benzazepin-2-yl)-
CAS Number1577998-89-0
PubChem CID154409547
IUPAC Name4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)benzoic acid
Molecular FormulaC18H13FN2O3
Molecular Weight324.3
XLogP2.6
Topological Polar Surface Area82.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity520
SMILES
C1CNC(=O)C2=C3C1=C(NC3=CC(=C2)F)C4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C18H13FN2O3/c19-11-7-13-15-12(5-6-20-17(13)22)16(21-14(15)8-11)9-1-3-10(4-2-9)18(23)24/h1-4,7-8,21H,5-6H2,(H,20,22)(H,23,24)
InChIKey
KNTCUVWNFYUDDX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Benzoic acid, 4-(8-fluoro-3,4,5,6-tetrahydro-6-oxo-1H-pyrrolo(4,3,2-ef)(2)benzazepin-2-yl)-
CAS: 1577998-89-0
CID: 154409547
Formula: C18H13FN2O3
MW: 324.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight324.3
XLogP32.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass324.09102044
Monoisotopic Mass324.09102044
Topological Polar Surface Area82.2 Ų
Heavy Atom Count24
Formal Charge0
Complexity520
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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