ISDA: 13TQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 5GT

IUPAC Name: 7-(trifluoromethyl)-3,4-dihydroquinoxalin-2(1H)-one

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CNc2ccccc2N1

InChI: InChI=1S/C8H8N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-4,9H,5H2,(H,10,11)

InChI Key: HYTIPJFUWHYQON-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H7 F3 N2 O

Molecular weight: 216.160

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 0

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	7-(trifluoromethyl)-3,4-dihydroquinoxalin-2(1H)-one
OpenEye OEToolkits	1.9.2	7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1ccc2c(c1)NC(CN2)=O
InChI	InChI	1.03	InChI=1S/C9H7F3N2O/c10-9(11,12)5-1-2-6-7(3-5)14-8(15)4-13-6/h1-3,13H,4H2,(H,14,15)
InChIKey	InChI	1.03	DYBIQELZTJXUKA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1ccc2NCC(=O)Nc2c1
SMILES	CACTVS	3.385	FC(F)(F)c1ccc2NCC(=O)Nc2c1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc2c(cc1C(F)(F)F)NC(=O)CN2
SMILES	OpenEye OEToolkits	1.9.2	c1cc2c(cc1C(F)(F)F)NC(=O)CN2

Chemical Database Mapping