Structural Complex
Chemical ID: A1CBY
IUPAC Name: (3M)-3-(isoquinolin-4-yl)-6-(trifluoromethyl)quinazoline-2,4(3H,8H)-dione
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1N=C2CC=CC=C2C(=O)N1c1cncc2ccccc12
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/h1-7,9-10H,8H2
InChI Key: PXSNQMYCLHMMAA-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C18 H10 F3 N3 O2
Molecular weight: 357.286
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 0
Rotatable Bonds: 1
Heavy Atoms: 26
Systematic name
Program Version Descriptor
ACDLabs 14.52 (3M)-3-(isoquinolin-4-yl)-6-(trifluoromethyl)quinazoline-2,4(3H,8H)-dione
OpenEye OEToolkits 3.1.0.0 3-isoquinolin-4-yl-6-(trifluoromethyl)-8~{H}-quinazoline-2,4-dione
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 FC(F)(F)C=1C=C2C(CC=1)=NC(=O)N(c1cncc3ccccc31)C2=O
InChI InChI 1.06 InChI=1S/C18H10F3N3O2/c19-18(20,21)11-5-6-14-13(7-11)16(25)24(17(26)23-14)15-9-22-8-10-3-1-2-4-12(10)15/h1-5,7-9H,6H2
InChIKey InChI 1.06 XGBSPJJHVWVUJQ-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 FC(F)(F)C1=CCC2=NC(=O)N(C(=O)C2=C1)c3cncc4ccccc34
SMILES CACTVS 3.385 FC(F)(F)C1=CCC2=NC(=O)N(C(=O)C2=C1)c3cncc4ccccc34
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1ccc2c(c1)cncc2N3C(=O)C4=CC(=CCC4=NC3=O)C(F)(F)F
SMILES OpenEye OEToolkits 3.1.0.0 c1ccc2c(c1)cncc2N3C(=O)C4=CC(=CCC4=NC3=O)C(F)(F)F
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