Structural Complex
Chemical ID: A1C6X
IUPAC 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
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1Nc2ccccc2[C@@]2(CCCN(C(=O)c3cnn(-c4ccccc4)c3)C2)O1
InChI: InChI=1S/C22H20N4O3/c27-20(16-13-23-26(14-16)17-7-2-1-3-8-17)25-12-6-11-22(15-25)18-9-4-5-10-19(18)24-21(28)29-22/h1-5,7-10,13-14H,6,11-12,15H2,(H,24,28)/t22-/m0/s1
InChI Key: LRZVOGROBNQYLC-QFIPXVFZSA-N
Physiochemical Descriptor:
Formula: C22 H19 Cl F N5 O3
Molecular weight: 455.869
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 2
Rotatable Bonds: 3
Heavy Atoms: 32
Systematic name
Program Version Descriptor
ACDLabs 14.52 (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 OEToolkits 3.1.0.0 (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
Type Program Version Descriptor
SMILES ACDLabs 14.52 Nc1n(ncc1C(=O)N1CCCC2(C1)OC(=O)Nc1ccc(Cl)c(F)c12)c1ccccc1
InChI InChI 1.06 InChI=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
InChIKey InChI 1.06 UIAVIEYDGWFKJG-QFIPXVFZSA-N
SMILES_CANONICAL CACTVS 3.385 Nc1n(ncc1C(=O)N2CCC[C@@]3(C2)OC(=O)Nc4ccc(Cl)c(F)c34)c5ccccc5
SMILES CACTVS 3.385 Nc1n(ncc1C(=O)N2CCC[C]3(C2)OC(=O)Nc4ccc(Cl)c(F)c34)c5ccccc5
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1ccc(cc1)n2c(c(cn2)C(=O)N3CCC[C@]4(C3)c5c(ccc(c5F)Cl)NC(=O)O4)N
SMILES OpenEye OEToolkits 3.1.0.0 c1ccc(cc1)n2c(c(cn2)C(=O)N3CCCC4(C3)c5c(ccc(c5F)Cl)NC(=O)O4)N
Chemical Database Mapping
Database Reference ID
PubChem 163370625
SureChEMBL SCHEMBL24460712
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