ISDA: 9QMM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I7H

IUPAC Name: Fenquinotrione

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCCC(=O)C1C(=O)c1nc2ccccc2n(-c2ccccc2)c1=O

InChI: InChI=1S/C21H16N2O4/c24-16-11-6-12-17(25)18(16)20(26)19-21(27)23(13-7-2-1-3-8-13)15-10-5-4-9-14(15)22-19/h1-5,7-10,18H,6,11-12H2

InChI Key: XMLSZGFHHQOZRX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H17 Cl N2 O5

Molecular weight: 424.834

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 0

Rotatable Bonds: 5

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[8-chloranyl-4-(4-methoxyphenyl)-3-oxidanylidene-quinoxalin-2-yl]carbonylcyclohexane-1,3-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H17ClN2O5/c1-30-13-10-8-12(9-11-13)25-15-5-2-4-14(23)19(15)24-20(22(25)29)21(28)18-16(26)6-3-7-17(18)27/h2,4-5,8-11,18H,3,6-7H2,1H3
InChIKey	InChI	1.06	KPSTXQYTZBZXMM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)N2C(=O)C(=Nc3c(Cl)cccc23)C(=O)C4C(=O)CCCC4=O
SMILES	CACTVS	3.385	COc1ccc(cc1)N2C(=O)C(=Nc3c(Cl)cccc23)C(=O)C4C(=O)CCCC4=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)N2c3cccc(c3N=C(C2=O)C(=O)C4C(=O)CCCC4=O)Cl
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)N2c3cccc(c3N=C(C2=O)C(=O)C4C(=O)CCCC4=O)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	71463595
SureChEMBL	SCHEMBL15549529