ISDA: 9LRN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EK7

IUPAC Name: 6-fluoranyl-~{N}-[(1~{S})-2-oxidanyl-1-[4-(trifluoromethyloxy)phenyl]ethyl]quinoline-8-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccccc1)c1cccc2cccnc12

InChI: InChI=1S/C17H14N2O/c20-17(19-12-13-6-2-1-3-7-13)15-10-4-8-14-9-5-11-18-16(14)15/h1-11H,12H2,(H,19,20)

InChI Key: FNTGVWVTYAECKJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H14 F4 N2 O3

Molecular weight: 394.320

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	6-fluoranyl-~{N}-[(1~{S})-2-oxidanyl-1-[4-(trifluoromethyloxy)phenyl]ethyl]quinoline-8-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H14F4N2O3/c20-13-8-12-2-1-7-24-17(12)15(9-13)18(27)25-16(10-26)11-3-5-14(6-4-11)28-19(21,22)23/h1-9,16,26H,10H2,(H,25,27)/t16-/m1/s1
InChIKey	InChI	1.06	HEEXCMZRIVVGEB-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@@H](NC(=O)c1cc(F)cc2cccnc12)c3ccc(OC(F)(F)F)cc3
SMILES	CACTVS	3.385	OC[CH](NC(=O)c1cc(F)cc2cccnc12)c3ccc(OC(F)(F)F)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2cc(cc(c2nc1)C(=O)N[C@H](CO)c3ccc(cc3)OC(F)(F)F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc2cc(cc(c2nc1)C(=O)NC(CO)c3ccc(cc3)OC(F)(F)F)F