A1A4O

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

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

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count1
Bond Count62
Aromatic Bond Count12
2D diagram of A1A4O
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Chemical Component Summary

Name(3S,7P)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-6-fluoro-3-(2-methylphenyl)-1-(propan-2-yl)-2,3-dihydroquinolin-4(1H)-one
Systematic Name (OpenEye OEToolkits)(3~{S})-7-[4-ethyl-3-(hydroxymethyl)-5-oxidanylidene-1,2,4-triazol-1-yl]-6-fluoranyl-3-(2-methylphenyl)-1-propan-2-yl-2,3-dihydroquinolin-4-one
FormulaC24 H27 F N4 O3
Molecular Weight438.495
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs14.52CC(C)N1CC(c2ccccc2C)C(=O)c2cc(F)c(cc21)N1N=C(CO)N(CC)C1=O
SMILESCACTVS3.385CCN1C(=O)N(N=C1CO)c2cc3N(C[CH](C(=O)c3cc2F)c4ccccc4C)C(C)C
SMILESOpenEye OEToolkits2.0.7CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)C(CN3C(C)C)c4ccccc4C)CO
Canonical SMILESCACTVS3.385 CCN1C(=O)N(N=C1CO)c2cc3N(C[C@@H](C(=O)c3cc2F)c4ccccc4C)C(C)C
Canonical SMILESOpenEye OEToolkits2.0.7 CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)[C@H](CN3C(C)C)c4ccccc4C)CO
InChIInChI1.06 InChI=1S/C24H27FN4O3/c1-5-27-22(13-30)26-29(24(27)32)21-11-20-17(10-19(21)25)23(31)18(12-28(20)14(2)3)16-9-7-6-8-15(16)4/h6-11,14,18,30H,5,12-13H2,1-4H3/t18-/m1/s1
InChIKeyInChI1.06 NFPQVNXNEFSIKP-GOSISDBHSA-N