Structural Complex
Chemical ID: 9ZU
IUPAC Name: 5-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-2-(trifluoromethyl)quinazolin-4-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CCCC=C1C(=O)c1ccc2ncn(-c3ccccc3)c(=O)c2c1
InChI: InChI=1S/C21H16N2O3/c24-19-9-5-4-8-16(19)20(25)14-10-11-18-17(12-14)21(26)23(13-22-18)15-6-2-1-3-7-15/h1-3,6-8,10-13H,4-5,9H2
InChI Key: UZPUEPDFMOTMRZ-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C23 H17 F3 N2 O4
Molecular weight: 442.387
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 1
Rotatable Bonds: 5
Heavy Atoms: 32
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 5-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-2-(trifluoromethyl)quinazolin-4-one
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C23H17F3N2O4/c1-12-14(20(31)19-16(29)8-5-9-17(19)30)10-11-15-18(12)21(32)28(13-6-3-2-4-7-13)22(27-15)23(24,25)26/h2-4,6-7,10-11,29H,5,8-9H2,1H3
InChIKey InChI 1.03 GGGBHWJELOCVAB-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1c(ccc2N=C(N(C(=O)c12)c3ccccc3)C(F)(F)F)C(=O)C4=C(O)CCCC4=O
SMILES CACTVS 3.385 Cc1c(ccc2N=C(N(C(=O)c12)c3ccccc3)C(F)(F)F)C(=O)C4=C(O)CCCC4=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1c(ccc2c1C(=O)N(C(=N2)C(F)(F)F)c3ccccc3)C(=O)C4=C(CCCC4=O)O
SMILES OpenEye OEToolkits 2.0.7 Cc1c(ccc2c1C(=O)N(C(=N2)C(F)(F)F)c3ccccc3)C(=O)C4=C(CCCC4=O)O
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