ISDA: 9VPG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ETZ

IUPAC Name: (~{E})-3-[2-(4-hydroxyphenyl)-4-oxidanylidene-3~{H}-quinazolin-8-yl]-~{N}-propan-2-yl-prop-2-enamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]c(-c2ccccc2)nc2ccccc12

InChI: InChI=1S/C14H10N2O/c17-14-11-8-4-5-9-12(11)15-13(16-14)10-6-2-1-3-7-10/h1-9H,(H,15,16,17)

InChI Key: VDULOAUXSMYUMG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H19 N3 O3

Molecular weight: 349.383

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 7

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(~{E})-3-[2-(4-hydroxyphenyl)-4-oxidanylidene-3~{H}-quinazolin-8-yl]-~{N}-propan-2-yl-prop-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H19N3O3/c1-12(2)21-17(25)11-8-13-4-3-5-16-18(13)22-19(23-20(16)26)14-6-9-15(24)10-7-14/h3-12,24H,1-2H3,(H,21,25)(H,22,23,26)/b11-8+
InChIKey	InChI	1.06	CXQGNEKRVQHULD-DHZHZOJOSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)NC(=O)/C=C/c1cccc2C(=O)NC(=Nc12)c3ccc(O)cc3
SMILES	CACTVS	3.385	CC(C)NC(=O)C=Cc1cccc2C(=O)NC(=Nc12)c3ccc(O)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)NC(=O)/C=C/c1cccc2c1N=C(NC2=O)c3ccc(cc3)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)NC(=O)C=Cc1cccc2c1N=C(NC2=O)c3ccc(cc3)O