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Rucaparib

CAT: 0127-BUP15376-05Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP15376-05Size:100 mg
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CAS Number
283173-50-2
Synonyms
AG-14447, PF-01367338, AG014699
Purity
=98%
Smiles
O=C1C2=C3C(=C(NC3=CC(F)=C2)C4=CC=C(CNC)C=C4)CCN1

Chemical Information

Rucaparib

Rucaparib is a member of the class of azepinoindoles that is 1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one carrying additional 4-[(methylamino)methyl]phenyl and fluoro substituents at positions 2 and 8 respectively. It is an inhibitor of poly (ADP-ribose) polymerase and is used (as the camsylate salt) as monotherapy for advanced ovarian cancer and deleterious germline or somatic BRCA mutation. It has a role as an antineoplastic agent and an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It is an azepinoindole, a member of caprolactams, an organofluorine compound and a secondary amino compound. It is a conjugate base of a rucaparib(1+).

CAS Number283173-50-2
PubChem CID9931954
IUPAC Name6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
Molecular FormulaC19H18FN3O
Molecular Weight323.4
XLogP2.5
Topological Polar Surface Area56.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity466
SMILES
CNCC1=CC=C(C=C1)C2=C3CCNC(=O)C4=C3C(=CC(=C4)F)N2
InChI
InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
InChIKey
HMABYWSNWIZPAG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Rucaparib
CAS: 283173-50-2
CID: 9931954
Formula: C19H18FN3O
MW: 323.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight323.4
XLogP32.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass323.14339037
Monoisotopic Mass323.14339037
Topological Polar Surface Area56.9 Ų
Heavy Atom Count24
Formal Charge0
Complexity466
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

Alternative Products

CatalogName
R042-100MGRucaparib
HY-10617ASRucaparib-d8
R043-10MGRucaparib Phosphate

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