ISDA: 9RRP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JI1

IUPAC Name: 7-fluoranyl-3-[(4-methoxyphenyl)methyl]-4~{H}-[1,2,3]triazolo[4,5-c]isoquinolin-5-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]c2c(nnn2Cc2ccccc2)c2ccccc12

InChI: InChI=1S/C16H12N4O/c21-16-13-9-5-4-8-12(13)14-15(17-16)20(19-18-14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,21)

InChI Key: LJQBHGYBSPBHPJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H13 F N4 O2

Molecular weight: 324.309

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	7-fluoranyl-3-[(4-methoxyphenyl)methyl]-4~{H}-[1,2,3]triazolo[4,5-c]isoquinolin-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H13FN4O2/c1-24-12-5-2-10(3-6-12)9-22-16-15(20-21-22)13-7-4-11(18)8-14(13)17(23)19-16/h2-8H,9H2,1H3,(H,19,23)
InChIKey	InChI	1.06	MEHAKNNFHLEJIF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(Cn2nnc3c2NC(=O)c4cc(F)ccc34)cc1
SMILES	CACTVS	3.385	COc1ccc(Cn2nnc3c2NC(=O)c4cc(F)ccc34)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)Cn2c3c(nn2)-c4ccc(cc4C(=O)N3)F
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)Cn2c3c(nn2)-c4ccc(cc4C(=O)N3)F