(4-chloro-7,8-dimethoxy-5-phenyl-1H-benzo[d]azepin-3(2H)-yl)(cyclopropyl)methanone | 1268627-80-0

• 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: (4-chloro-7,8-dimethoxy-5-phenyl-1H-benzo[d]azepin-3(2H)-yl)(cyclopropyl)methanone
• 英文别名: (4-Chloro-7,8-dimethoxy-5-phenyl-1,2-dihydro-3-benzazepin-3-yl)-cyclopropylmethanone；(4-chloro-7,8-dimethoxy-5-phenyl-1,2-dihydro-3-benzazepin-3-yl)-cyclopropylmethanone
• CAS: 1268627-80-0
• 化学式: C₂₂H₂₂ClNO₃
• 分子量: 383.875
• InChiKey: DEZOVDGUBLLNHZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  27
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  38.8
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  cyclopropyl-(7,8-dimethoxy-1-phenyl-4,5-dihydro-1H-benzo[d]azepin-3(2H)-yl)methanone 在 iron(III) chloride hexahydrate 、 水 、 氧气 、 2,3-二氯-5,6-二氰基-1,4-苯醌 作用下， 以 硝基甲烷 为溶剂， 反应 4.0h， 生成 2-(cyclopropanecarbonyl)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde 、 (4-chloro-7,8-dimethoxy-5-phenyl-1H-benzo[d]azepin-3(2H)-yl)(cyclopropyl)methanone
  参考文献：
  名称：

  FeCl3·6H2O-promoted skeleton-rearrangement of 1-substituted-3-benzazepines: substrate extension and product utilization

  摘要：

  FeCl3 center dot 6H(2)O-promoted skeleton-rearrangement of 1-substituted-3-benzazepines was further exploited. Both 1-aryl- and 1-alkyl- or 1-alkenyl-benzazepines underwent this reaction smoothly. The rearrangement products were used to prepare a series of novel derivatives containing both tetrahydroisoquinoline (THIQ) and tetrahydropyrimidin-4(1H)-one scaffolds through a Mannich-type process. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2010.12.038

文献信息

• FeCl3·6H2O-promoted skeleton-rearrangement of 1-substituted-3-benzazepines: substrate extension and product utilization
  作者：Jing Zhang、Kui Wu、Meining Wang、Jianqin Jiang、Ao Zhang

  DOI：10.1016/j.tet.2010.12.038

  日期：2011.2

  FeCl3 center dot 6H(2)O-promoted skeleton-rearrangement of 1-substituted-3-benzazepines was further exploited. Both 1-aryl- and 1-alkyl- or 1-alkenyl-benzazepines underwent this reaction smoothly. The rearrangement products were used to prepare a series of novel derivatives containing both tetrahydroisoquinoline (THIQ) and tetrahydropyrimidin-4(1H)-one scaffolds through a Mannich-type process. (C) 2010 Elsevier Ltd. All rights reserved.