2,2,2-trifluoro-1-[(1S,13R)-1-(trifluoromethyl)-16-oxa-12-azatetracyclo[11.2.1.02,11.05,10]hexadeca-2(11),3,5,7,9-pentaen-4-yl]ethanone

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯氮卓类
• 英文名称: 2,2,2-trifluoro-1-[(1S,13R)-1-(trifluoromethyl)-16-oxa-12-azatetracyclo[11.2.1.02,11.05,10]hexadeca-2(11),3,5,7,9-pentaen-4-yl]ethanone
• 化学式: C₁₇H₁₁F₆NO₂
• 分子量: 375.27
• InChiKey: SCSRDRBCRJULEL-DOMZBBRYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  26
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  38.3
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  1-[4-Allylamino-3-(2,2,2-trifluoro-acetyl)-naphthalen-1-yl]-2,2,2-trifluoro-ethanone 以 various solvent(s) 为溶剂， 反应 72.0h， 以83%的产率得到2,2,2-trifluoro-1-[(1S,13R)-1-(trifluoromethyl)-16-oxa-12-azatetracyclo[11.2.1.02,11.05,10]hexadeca-2(11),3,5,7,9-pentaen-4-yl]ethanone
  参考文献：
  名称：

  A Convenient Synthesis of Fluorine-containing2,5-Epoxynaphth[1,2-b]azepines by Thermally Induced Cyclization of N-Allyl Substituted 2,4-Bis(trifluoroacetyl)-1-naphthylamines

  摘要：

  Thermally induced cyclization of N-allyl substituted 2,4-bis(tnifluoroacetyl)-1-naphthylamines (4) proceeded easily in refluxing butyronitrile to give the corresponding 7-trifluoroacetyl-5-trifluoromethyl-2,5-epoxynaphth[1,2-b]azepines (5) in excellent yields.

  DOI：

  10.3987/com-97-s(n)55

文献信息

• A Convenient Synthesis of Fluorine-containing2,5-Epoxynaphth[1,2-b]azepines by Thermally Induced Cyclization of N-Allyl Substituted 2,4-Bis(trifluoroacetyl)-1-naphthylamines
  作者：Etsuji Okada、Takeshi Tomifuji、Hiroshi Tone、Hiroshi Takeuchi、Masaru Hojo

  DOI：10.3987/com-97-s(n)55

  日期：——

  Thermally induced cyclization of N-allyl substituted 2,4-bis(tnifluoroacetyl)-1-naphthylamines (4) proceeded easily in refluxing butyronitrile to give the corresponding 7-trifluoroacetyl-5-trifluoromethyl-2,5-epoxynaphth[1,2-b]azepines (5) in excellent yields.