methyl 13-cyclohexyl-3-methoxy-10-{[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl}-7H-benzo[3,4]azepino[1,2-a]indole-6-carboxylate | 1446442-89-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: methyl 13-cyclohexyl-3-methoxy-10-{[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl}-7H-benzo[3,4]azepino[1,2-a]indole-6-carboxylate
• CAS: 1446442-89-2
• 化学式: C₃₄H₂₇F₇N₂O₄
• 分子量: 660.588
• InChiKey: CVRRRGZGILAXEU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.76
• 重原子数：
  47.0
• 可旋转键数：
  5.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  69.56
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  methyl 13-cyclohexyl-3-methoxy-10-{[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl}-7H-benzo[3,4]azepino[1,2-a]indole-6-carboxylate 在 dipotassium peroxodisulfate 、 碘 、 cesium acetate 、 palladium diacetate 作用下， 以 二甲基亚砜 为溶剂， 反应 16.0h， 以75%的产率得到methyl 13-cyclohexyl-11-iodo-3-methoxy-10-{[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-carbamoyl}-7H-benzo[3,4]azepino[1,2-a]indole-6-carboxylate
  参考文献：
  名称：

  Pd(II)-Catalyzed C–H Iodination Using Molecular I₂ as the Sole Oxidant

  摘要：

  Pd-catalyzed ortho-C-H iodination directed by a weakly coordinating amide auxiliary using h as the sole oxidant was developed. This reaction is compatible with a wide range of heterocycles including pyridines, imidazoles, oxazoles, thiazoles, isoxazoles, and pyrazoles.

  DOI：

  10.1021/ja4055492
• 作为产物：
  描述：

  methyl 10-(chlorocarbonyl)-13-cyclohexyl-3-methoxy-7H-benzo[3,4]azepino[1,2-a]indole-6-carboxylate 、 4-氨基七氟甲苯 以 甲苯 为溶剂， 生成 methyl 13-cyclohexyl-3-methoxy-10-{[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl}-7H-benzo[3,4]azepino[1,2-a]indole-6-carboxylate
  参考文献：
  名称：

  Pd(II)-Catalyzed C–H Iodination Using Molecular I₂ as the Sole Oxidant

  摘要：

  Pd-catalyzed ortho-C-H iodination directed by a weakly coordinating amide auxiliary using h as the sole oxidant was developed. This reaction is compatible with a wide range of heterocycles including pyridines, imidazoles, oxazoles, thiazoles, isoxazoles, and pyrazoles.

  DOI：

  10.1021/ja4055492