A1A4N

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

Created: 2024-09-04
Last modified:  2024-10-09

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count0
Bond Count59
Aromatic Bond Count12
2D diagram of A1A4N
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Chemical Component Summary

Name(2M,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(propan-2-yl)phthalazin-1(2H)-one
Systematic Name (OpenEye OEToolkits)6-[4-ethyl-3-(hydroxymethyl)-5-oxidanylidene-1,2,4-triazol-1-yl]-7-fluoranyl-2-(2-methylphenyl)-4-propan-2-yl-phthalazin-1-one
FormulaC23 H24 F N5 O3
Molecular Weight437.467
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs14.52CC(C)C1=NN(c2ccccc2C)C(=O)c2cc(F)c(cc21)N1N=C(CO)N(CC)C1=O
SMILESCACTVS3.385CCN1C(=O)N(N=C1CO)c2cc3C(=NN(C(=O)c3cc2F)c4ccccc4C)C(C)C
SMILESOpenEye OEToolkits2.0.7CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(N=C3C(C)C)c4ccccc4C)CO
Canonical SMILESCACTVS3.385 CCN1C(=O)N(N=C1CO)c2cc3C(=NN(C(=O)c3cc2F)c4ccccc4C)C(C)C
Canonical SMILESOpenEye OEToolkits2.0.7 CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(N=C3C(C)C)c4ccccc4C)CO
InChIInChI1.06 InChI=1S/C23H24FN5O3/c1-5-27-20(12-30)25-29(23(27)32)19-11-15-16(10-17(19)24)22(31)28(26-21(15)13(2)3)18-9-7-6-8-14(18)4/h6-11,13,30H,5,12H2,1-4H3
InChIKeyInChI1.06 SVZJAEKNWSLNJR-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 155209466