ISDA: 9OJT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CB2

IUPAC Name: (3M)-3-(3-ethylisoquinolin-4-yl)-6-(trifluoromethyl)quinazoline-2,4(1H,3H)-dione

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]c2ccccc2c(=O)n1-c1cncc2ccccc12

InChI: InChI=1S/C17H11N3O2/c21-16-13-7-3-4-8-14(13)19-17(22)20(16)15-10-18-9-11-5-1-2-6-12(11)15/h1-10H,(H,19,22)

InChI Key: LJLNAGKFCYSULF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H14 F3 N3 O2

Molecular weight: 385.339

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3M)-3-(3-ethylisoquinolin-4-yl)-6-(trifluoromethyl)quinazoline-2,4(1H,3H)-dione
OpenEye OEToolkits	3.1.0.0	3-(3-ethylisoquinolin-4-yl)-6-(trifluoromethyl)-1~{H}-quinazoline-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)c1ccc2NC(=O)N(C(=O)c2c1)c1c2ccccc2cnc1CC
InChI	InChI	1.06	InChI=1S/C20H14F3N3O2/c1-2-15-17(13-6-4-3-5-11(13)10-24-15)26-18(27)14-9-12(20(21,22)23)7-8-16(14)25-19(26)28/h3-10H,2H2,1H3,(H,25,28)
InChIKey	InChI	1.06	YLLKAKJFWXFSFI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1ncc2ccccc2c1N3C(=O)Nc4ccc(cc4C3=O)C(F)(F)F
SMILES	CACTVS	3.385	CCc1ncc2ccccc2c1N3C(=O)Nc4ccc(cc4C3=O)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCc1c(c2ccccc2cn1)N3C(=O)c4cc(ccc4NC3=O)C(F)(F)F
SMILES	OpenEye OEToolkits	3.1.0.0	CCc1c(c2ccccc2cn1)N3C(=O)c4cc(ccc4NC3=O)C(F)(F)F