ISDA: 9R9C

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JDW

IUPAC Name: (4~{S})-6-[[1-(3-chloranyl-4-fluoranyl-phenyl)-1,2,3-triazol-4-yl]methylamino]-1,4-dimethyl-3,4-dihydroquinolin-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCc2cc(NCc3cn(-c4ccccc4)nn3)ccc2N1

InChI: InChI=1S/C18H17N5O/c24-18-9-6-13-10-14(7-8-17(13)20-18)19-11-15-12-23(22-21-15)16-4-2-1-3-5-16/h1-5,7-8,10,12,19H,6,9,11H2,(H,20,24)

InChI Key: PIFMXKRPFZXSOS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H19 Cl F N5 O

Molecular weight: 399.849

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(4~{S})-6-[[1-(3-chloranyl-4-fluoranyl-phenyl)-1,2,3-triazol-4-yl]methylamino]-1,4-dimethyl-3,4-dihydroquinolin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H19ClFN5O/c1-12-7-20(28)26(2)19-6-3-13(8-16(12)19)23-10-14-11-27(25-24-14)15-4-5-18(22)17(21)9-15/h3-6,8-9,11-12,23H,7,10H2,1-2H3/t12-/m0/s1
InChIKey	InChI	1.06	SYXQAPBODLCANT-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CC(=O)N(C)c2ccc(NCc3cn(nn3)c4ccc(F)c(Cl)c4)cc12
SMILES	CACTVS	3.385	C[CH]1CC(=O)N(C)c2ccc(NCc3cn(nn3)c4ccc(F)c(Cl)c4)cc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H]1CC(=O)N(c2c1cc(cc2)NCc3cn(nn3)c4ccc(c(c4)Cl)F)C
SMILES	OpenEye OEToolkits	2.0.7	CC1CC(=O)N(c2c1cc(cc2)NCc3cn(nn3)c4ccc(c(c4)Cl)F)C