5-((1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl)methyl)-3-(2-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-4(5H)-one | 1365759-20-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-((1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl)methyl)-3-(2-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-4(5H)-one
• CAS: 1365759-20-1
• 化学式: C₂₁H₁₅ClFN₅O₂
• 分子量: 423.834
• InChiKey: GKDBYBMNXXVSIR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.91
• 重原子数：
  30.0
• 可旋转键数：
  4.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  77.05
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  3-(2-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-4(5H)-one 在 copper(ll) sulfate pentahydrate 、 sodium hydride 、 sodium ascorbate 作用下， 以 四氢呋喃 为溶剂， 反应 8.0h， 生成 5-((1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl)methyl)-3-(2-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-4(5H)-one
  参考文献：
  名称：

  Isoxazolodihydropyridinones: 1,3-Dipolar Cycloaddition of Nitrile Oxides onto 2,4-Dioxopiperidines

  摘要：

  Practical and efficient methods have been developed for the diversity-oriented synthesis of isoxazolodihydropyridinones via the 1,3-dipolar cycloaddition of nitrile oxides onto 2,4-dioxopiperidines. A select few of these isoxazolodihydropyridinones were further elaborated with triazoles by copper-catalyzed azide-alkyne cycloaddition reactions. A total of 70 compounds and intermediates were synthesized and analyzed for drug likeness. Sixty-four of these novel compounds were submitted to the NIH Molecular Libraries Small Molecule Repository for high-throughput biological screening.

  DOI：

  10.1021/co200200u