ISDA: 9OIZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CBN

IUPAC Name: (3M)-1-[(2E)-2-iminoethyl]-3-(isoquinolin-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 H13 F3 N4 O2

Molecular weight: 398.338

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3M)-1-[(2E)-2-iminoethyl]-3-(isoquinolin-4-yl)-6-(trifluoromethyl)quinazoline-2,4(1H,3H)-dione
OpenEye OEToolkits	3.1.0.0	1-(2-azanylideneethyl)-3-isoquinolin-4-yl-6-(trifluoromethyl)quinazoline-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)c1ccc2c(c1)C(=O)N(C(=O)N2CC=N)c1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C20H13F3N4O2/c21-20(22,23)13-5-6-16-15(9-13)18(28)27(19(29)26(16)8-7-24)17-11-25-10-12-3-1-2-4-14(12)17/h1-7,9-11,24H,8H2/b24-7+
InChIKey	InChI	1.06	NPFHXYWTQNNVRB-HCBMXOAHSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1ccc2N(CC=N)C(=O)N(C(=O)c2c1)c3cncc4ccccc34
SMILES	CACTVS	3.385	FC(F)(F)c1ccc2N(CC=N)C(=O)N(C(=O)c2c1)c3cncc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)cncc2N3C(=O)c4cc(ccc4N(C3=O)CC=N)C(F)(F)F
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)cncc2N3C(=O)c4cc(ccc4N(C3=O)CC=N)C(F)(F)F