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SummaryGeometryRelated PDB entries

A1C6X

Summary
Name:(3'R)-1'-(5-amino-1-phenyl-1H-pyrazole-4-carbonyl)-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1H)-one
Formula:C22 H19 Cl F N5 O3
Formal charge:0
Formula weight:455.869 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(3'R)-1'-(5-amino-1-phenyl-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-phenyl-pyrazol-4-yl)carbonyl-6-chloranyl-5-fluoranyl-spiro[1~{H}-3,1-benzoxazine-4,3'-piperidine]-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52Nc1n(ncc1C(=O)N1CCCC2(C1)OC(=O)Nc1ccc(Cl)c(F)c12)c1ccccc1
InChIInChI1.06InChI=1S/C22H19ClFN5O3/c23-15-7-8-16-17(18(15)24)22(32-21(31)27-16)9-4-10-28(12-22)20(30)14-11-26-29(19(14)25)13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10,12,25H2,(H,27,31)/t22-/m0/s1
InChIKeyInChI1.06UIAVIEYDGWFKJG-QFIPXVFZSA-N
SMILES_CANONICALCACTVS3.385Nc1n(ncc1C(=O)N2CCC[C@@]3(C2)OC(=O)Nc4ccc(Cl)c(F)c34)c5ccccc5
SMILESCACTVS3.385Nc1n(ncc1C(=O)N2CCC[C]3(C2)OC(=O)Nc4ccc(Cl)c(F)c34)c5ccccc5
SMILES_CANONICALOpenEye OEToolkits3.1.0.0c1ccc(cc1)n2c(c(cn2)C(=O)N3CCC[C@]4(C3)c5c(ccc(c5F)Cl)NC(=O)O4)N
SMILESOpenEye OEToolkits3.1.0.0c1ccc(cc1)n2c(c(cn2)C(=O)N3CCCC4(C3)c5c(ccc(c5F)Cl)NC(=O)O4)N

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PDB entries from 2026-04-01

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