ISDA: 9VVE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ETU

IUPAC Name: 2-[3,5-bis(chloranyl)pyridin-4-yl]-1-(2-chloranyl-8-methoxy-quinolin-5-yl)ethanone

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cc1ccncc1)c1cccc2ncccc12

InChI: InChI=1S/C16H12N2O/c19-16(11-12-6-9-17-10-7-12)14-3-1-5-15-13(14)4-2-8-18-15/h1-10H,11H2

InChI Key: FCDCROBYDOCDOT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H11 Cl3 N2 O2

Molecular weight: 381.640

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 5

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[3,5-bis(chloranyl)pyridin-4-yl]-1-(2-chloranyl-8-methoxy-quinolin-5-yl)ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H11Cl3N2O2/c1-24-15-4-2-9(10-3-5-16(20)22-17(10)15)14(23)6-11-12(18)7-21-8-13(11)19/h2-5,7-8H,6H2,1H3
InChIKey	InChI	1.06	ZWXCDNTXAYABSD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c3ccc(Cl)nc13
SMILES	CACTVS	3.385	COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c3ccc(Cl)nc13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(c2c1nc(cc2)Cl)C(=O)Cc3c(cncc3Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(c2c1nc(cc2)Cl)C(=O)Cc3c(cncc3Cl)Cl