ISDA: 9TP9

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JW8

IUPAC Name: ~{N}-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-3-cyano-7-ethoxy-quinolin-6-yl]-4-(dimethylamino)butanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Nc2ccnc3ccccc23)cc1

InChI: InChI=1S/C15H12N2/c1-2-6-12(7-3-1)17-15-10-11-16-14-9-5-4-8-13(14)15/h1-11H,(H,16,17)

InChI Key: NRTUTGBOQZQBMB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H25 Cl F N5 O2

Molecular weight: 469.939

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 12

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-3-cyano-7-ethoxy-quinolin-6-yl]-4-(dimethylamino)butanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H25ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h7-8,10-12,14H,4-6,9H2,1-3H3,(H,28,29)(H,30,32)
InChIKey	InChI	1.06	IYSJZXQAXYQRMC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCCN(C)C
SMILES	CACTVS	3.385	CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCCN(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOc1cc2c(cc1NC(=O)CCCN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)Cl)F
SMILES	OpenEye OEToolkits	2.0.7	CCOc1cc2c(cc1NC(=O)CCCN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)Cl)F

Chemical Database Mapping

Database	Reference ID
PubChem	153648486