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SummaryGeometryRelated PDB entries

A1C6Q

Summary
Name:(3'R)-1'-(5-amino-1-benzyl-1H-pyrazole-4-carbonyl)-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1H)-one
Formula:C23 H21 Cl F N5 O3
Formal charge:0
Formula weight:469.896 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(3'R)-1'-(5-amino-1-benzyl-1H-pyrazole-4-carbonyl)-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1H)-one
OpenEye OEToolkits3.1.0.0(4~{R})-1'-[5-azanyl-1-(phenylmethyl)pyrazol-4-yl]carbonyl-6-chloranyl-5-fluoranyl-spiro[1~{H}-3,1-benzoxazine-4,3'-piperidine]-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52Nc1n(Cc2ccccc2)ncc1C(=O)N1CCCC2(C1)OC(=O)Nc1ccc(Cl)c(F)c12
InChIInChI1.06InChI=1S/C23H21ClFN5O3/c24-16-7-8-17-18(19(16)25)23(33-22(32)28-17)9-4-10-29(13-23)21(31)15-11-27-30(20(15)26)12-14-5-2-1-3-6-14/h1-3,5-8,11H,4,9-10,12-13,26H2,(H,28,32)/t23-/m0/s1
InChIKeyInChI1.06GZJMYPKPSPANNT-QHCPKHFHSA-N
SMILES_CANONICALCACTVS3.385Nc1n(Cc2ccccc2)ncc1C(=O)N3CCC[C@@]4(C3)OC(=O)Nc5ccc(Cl)c(F)c45
SMILESCACTVS3.385Nc1n(Cc2ccccc2)ncc1C(=O)N3CCC[C]4(C3)OC(=O)Nc5ccc(Cl)c(F)c45
SMILES_CANONICALOpenEye OEToolkits3.1.0.0c1ccc(cc1)Cn2c(c(cn2)C(=O)N3CCC[C@]4(C3)c5c(ccc(c5F)Cl)NC(=O)O4)N
SMILESOpenEye OEToolkits3.1.0.0c1ccc(cc1)Cn2c(c(cn2)C(=O)N3CCCC4(C3)c5c(ccc(c5F)Cl)NC(=O)O4)N

251174

PDB entries from 2026-03-25

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