A1AQM

(2M,6P)-2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-4-(propan-2-yl)isoquinolin-1(2H)-one

Created: 2024-04-30
Last modified:  2024-07-03

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count0
Bond Count57
Aromatic Bond Count12
2D diagram of A1AQM
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Chemical Component Summary

Name(2M,6P)-2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-4-(propan-2-yl)isoquinolin-1(2H)-one
Systematic Name (OpenEye OEToolkits)2-(2-chloranyl-6-fluoranyl-phenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxidanylidene-1,2,4-triazol-1-yl]-7-fluoranyl-4-propan-2-yl-isoquinolin-1-one
FormulaC23 H21 Cl F2 N4 O3
Molecular Weight474.888
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CC(C)C1=CN(c2c(F)cccc2Cl)C(=O)c2cc(F)c(cc21)N1N=C(CO)N(CC)C1=O
SMILESCACTVS3.385CCN1C(=NN(C1=O)c2cc3C(=CN(C(=O)c3cc2F)c4c(F)cccc4Cl)C(C)C)CO
SMILESOpenEye OEToolkits2.0.7CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(C=C3C(C)C)c4c(cccc4Cl)F)CO
Canonical SMILESCACTVS3.385 CCN1C(=NN(C1=O)c2cc3C(=CN(C(=O)c3cc2F)c4c(F)cccc4Cl)C(C)C)CO
Canonical SMILESOpenEye OEToolkits2.0.7 CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(C=C3C(C)C)c4c(cccc4Cl)F)CO
InChIInChI1.06 InChI=1S/C23H21ClF2N4O3/c1-4-28-20(11-31)27-30(23(28)33)19-9-13-14(8-18(19)26)22(32)29(10-15(13)12(2)3)21-16(24)6-5-7-17(21)25/h5-10,12,31H,4,11H2,1-3H3
InChIKeyInChI1.06 JIAAFQOLGVGLEY-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4791380
PubChem 155209498
ChEMBL CHEMBL4791380