ISDA: 8J3C

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: SZO

IUPAC Name: 5-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-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: C22 H18 N2 O4

Molecular weight: 374.389

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	5-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H18N2O4/c1-13-15(21(27)20-17(25)8-5-9-18(20)26)10-11-16-19(13)22(28)24(12-23-16)14-6-3-2-4-7-14/h2-4,6-7,10-12,25H,5,8-9H2,1H3
InChIKey	InChI	1.06	YZIDJGZJJXADLD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1c(ccc2N=CN(C(=O)c12)c3ccccc3)C(=O)C4=C(O)CCCC4=O
SMILES	CACTVS	3.385	Cc1c(ccc2N=CN(C(=O)c12)c3ccccc3)C(=O)C4=C(O)CCCC4=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(ccc2c1C(=O)N(C=N2)c3ccccc3)C(=O)C4=C(CCCC4=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(ccc2c1C(=O)N(C=N2)c3ccccc3)C(=O)C4=C(CCCC4=O)O