Structural Complex
Chemical ID: A1EVY
IUPAC Name: 5-fluoranyl-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-8-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-1~{H}-quinolin-2-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1[nH]c2c(CN3CCCCC3)cccc2cc1-c1cccc(C2(c3nnc[nH]3)CCC2)c1
InChI: InChI=1S/C27H29N5O/c33-25-23(16-20-8-4-9-21(24(20)30-25)17-32-13-2-1-3-14-32)19-7-5-10-22(15-19)27(11-6-12-27)26-28-18-29-31-26/h4-5,7-10,15-16,18H,1-3,6,11-14,17H2,(H,30,33)(H,28,29,31)
InChI Key: CBZWAEAVPVFBOS-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C30 H34 F N5 O
Molecular weight: 499.622
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 1
Rotatable Bonds: 8
Heavy Atoms: 37
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 5-fluoranyl-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-8-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-1~{H}-quinolin-2-one
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C30H34FN5O/c1-19-6-5-11-36(16-19)17-22-9-10-26(31)25-13-24(28(37)33-27(22)25)21-7-4-8-23(12-21)30(14-20(2)15-30)29-34-32-18-35(29)3/h4,7-10,12-13,18-20H,5-6,11,14-17H2,1-3H3,(H,33,37)/t19-,20-,30+/m0/s1
InChIKey InChI 1.06 GPLWCDZHXDFSFU-PRWCENSBSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@H]1CCCN(C1)Cc2ccc(F)c3C=C(C(=O)Nc23)c4cccc(c4)[C@@]5(C[C@@H](C)C5)c6nncn6C
SMILES CACTVS 3.385 C[CH]1CCCN(C1)Cc2ccc(F)c3C=C(C(=O)Nc23)c4cccc(c4)[C]5(C[CH](C)C5)c6nncn6C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C[C@H]1CCCN(C1)Cc2ccc(c3c2NC(=O)C(=C3)c4cccc(c4)C5(CC(C5)C)c6nncn6C)F
SMILES OpenEye OEToolkits 2.0.7 CC1CCCN(C1)Cc2ccc(c3c2NC(=O)C(=C3)c4cccc(c4)C5(CC(C5)C)c6nncn6C)F
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