Structural Complex
Chemical ID: GZR
IUPAC Name: 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1/C(=C\c2ccc(-n3ccnc3)cc2)CCCN1Cc1ccccc1
InChI: InChI=1S/C22H21N3O/c26-22-20(7-4-13-24(22)16-19-5-2-1-3-6-19)15-18-8-10-21(11-9-18)25-14-12-23-17-25/h1-3,5-6,8-12,14-15,17H,4,7,13,16H2/b20-15-
InChI Key: ZQYWSVJAAJOSLW-HKWRFOASSA-N
Physiochemical Descriptor:
Formula: C25 H26 F N3 O2
Molecular weight: 419.491
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 0
Rotatable Bonds: 8
Heavy Atoms: 31
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 1-[(1~{S})-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C25H26FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-16,18H,4-5,12H2,1-3H3/b21-13+/t18-/m0/s1
InChIKey InChI 1.03 PUOAETJYKQITMO-LANLRWRYSA-N
SMILES_CANONICAL CACTVS 3.385 COc1cc(ccc1n2cnc(C)c2)\C=C3/CCCN([C@@H](C)c4ccc(F)cc4)C3=O
SMILES CACTVS 3.385 COc1cc(ccc1n2cnc(C)c2)C=C3CCCN([CH](C)c4ccc(F)cc4)C3=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1cn(cn1)c2ccc(cc2OC)C=C3CCCN(C3=O)[C@@H](C)c4ccc(cc4)F
SMILES OpenEye OEToolkits 2.0.7 Cc1cn(cn1)c2ccc(cc2OC)C=C3CCCN(C3=O)C(C)c4ccc(cc4)F
Chemical Database Mapping
Database Reference ID
DrugBank DB05171
PubChem 11560787
ZINC ZINC000034997331
SureChEMBL SCHEMBL1238634
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