ISDA: 9OLC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CCT

IUPAC Name: (3P)-4-chloro-3-(5,7-difluoro-4-oxo-1,4-dihydroquinolin-2-yl)benzonitrile

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1cc(-c2ccccc2)[nH]c2ccccc12

InChI: InChI=1S/C15H11NO/c17-15-10-14(11-6-2-1-3-7-11)16-13-9-5-4-8-12(13)15/h1-10H,(H,16,17)

InChI Key: JGABMVVOXLQCKZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H7 Cl F2 N2 O

Molecular weight: 316.689

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 1

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3P)-4-chloro-3-(5,7-difluoro-4-oxo-1,4-dihydroquinolin-2-yl)benzonitrile
OpenEye OEToolkits	3.1.0.0	3-[5,7-bis(fluoranyl)-4-oxidanylidene-1~{H}-quinolin-2-yl]-4-chloranyl-benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	N#Cc1cc(C2=CC(=O)c3c(cc(F)cc3F)N2)c(Cl)cc1
InChI	InChI	1.06	InChI=1S/C16H7ClF2N2O/c17-11-2-1-8(7-20)3-10(11)13-6-15(22)16-12(19)4-9(18)5-14(16)21-13/h1-6H,(H,21,22)
InChIKey	InChI	1.06	PCCCYEBARWZCEY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cc(F)c2C(=O)C=C(Nc2c1)c3cc(ccc3Cl)C#N
SMILES	CACTVS	3.385	Fc1cc(F)c2C(=O)C=C(Nc2c1)c3cc(ccc3Cl)C#N
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1C#N)C2=CC(=O)c3c(cc(cc3F)F)N2)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1C#N)C2=CC(=O)c3c(cc(cc3F)F)N2)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	164916759