ISDA: 32RZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1KEW

IUPAC Name: ~{N}-(1-ethyl-2-oxidanylidene-3,4-dihydroquinolin-6-yl)ethanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCc2ccccc2N1

InChI: InChI=1S/C9H9NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-4H,5-6H2,(H,10,11)

InChI Key: TZOYXRMEFDYWDQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H16 N2 O2

Molecular weight: 232.278

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-(1-ethyl-2-oxidanylidene-3,4-dihydroquinolin-6-yl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H16N2O2/c1-3-15-12-6-5-11(14-9(2)16)8-10(12)4-7-13(15)17/h5-6,8H,3-4,7H2,1-2H3,(H,14,16)
InChIKey	InChI	1.06	MZSXFDKKEASJTN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN1C(=O)CCc2cc(NC(C)=O)ccc12
SMILES	CACTVS	3.385	CCN1C(=O)CCc2cc(NC(C)=O)ccc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCN1c2ccc(cc2CCC1=O)NC(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CCN1c2ccc(cc2CCC1=O)NC(=O)C