ISDA: 9ZG4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C14

IUPAC Name: (4P)-4-[4-(benzylamino)-2-oxo-1,2-dihydroquinolin-6-yl]-3,5-dimethyl-2H-1,2-oxazol-1-ium

Formal Charge: 1

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1cc(NCc2ccccc2)c2cc(-c3c[nH][o+]c3)ccc2[nH]1

InChI: InChI=1S/C19H15N3O2/c23-19-9-18(20-10-13-4-2-1-3-5-13)16-8-14(6-7-17(16)22-19)15-11-21-24-12-15/h1-9,11-12,21H,10H2,(H-,20,22,23)/p+1

InChI Key: UJIXRDHJDDEHMO-UHFFFAOYSA-O

Physiochemical Descriptor:

Formula: C21 H20 N3 O2

Molecular weight: 346.402

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(4P)-4-[4-(benzylamino)-2-oxo-1,2-dihydroquinolin-6-yl]-3,5-dimethyl-2H-1,2-oxazol-1-ium
OpenEye OEToolkits	3.1.0.0	6-(3,5-dimethyl-2~{H}-1,2-oxazol-1-ium-4-yl)-4-[(phenylmethyl)amino]-1~{H}-quinolin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1[NH][o+]c(C)c1c1cc2c(cc1)NC(=O)C=C2NCc1ccccc1
InChI	InChI	1.06	InChI=1S/C21H19N3O2/c1-13-21(14(2)26-24-13)16-8-9-18-17(10-16)19(11-20(25)23-18)22-12-15-6-4-3-5-7-15/h3-11,24H,12H2,1-2H3,(H-,22,23,25)/p+1
InChIKey	InChI	1.06	WRQWREAJRFRYBB-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	Cc1[nH][o+]c(C)c1c2ccc3NC(=O)C=C(NCc4ccccc4)c3c2
SMILES	CACTVS	3.385	Cc1[nH][o+]c(C)c1c2ccc3NC(=O)C=C(NCc4ccccc4)c3c2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1c(c([o+][nH]1)C)c2ccc3c(c2)C(=CC(=O)N3)NCc4ccccc4
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c(c([o+][nH]1)C)c2ccc3c(c2)C(=CC(=O)N3)NCc4ccccc4