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RPB

Summary
Name:Rucaparib
Formula:C19 H18 F N3 O
Formal charge:0
Formula weight:323.364 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.018-fluoro-2-{4-[(methylamino)methyl]phenyl}-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc4cc2c1c(nc(c1CCNC2=O)c3ccc(cc3)CNC)c4
InChIInChI1.03InChI=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)
InChIKeyInChI1.03HMABYWSNWIZPAG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CNCc1ccc(cc1)c2[nH]c3cc(F)cc4C(=O)NCCc2c34
SMILESCACTVS3.385CNCc1ccc(cc1)c2[nH]c3cc(F)cc4C(=O)NCCc2c34
SMILES_CANONICALOpenEye OEToolkits1.9.2CNCc1ccc(cc1)c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3
SMILESOpenEye OEToolkits1.9.2CNCc1ccc(cc1)c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3

218500

PDB entries from 2024-04-17

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