5-(4-methyl[1,4]diazepan-1-yl)indeno[1,2-c]isoquinolin-11-one | 1279716-94-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: 5-(4-methyl[1,4]diazepan-1-yl)indeno[1,2-c]isoquinolin-11-one
• 英文别名: 5-(4-Methyl-1,4-diazepan-1-yl)indeno[1,2-c]isoquinolin-11-one
• CAS: 1279716-94-7
• 化学式: C₂₂H₂₁N₃O
• 分子量: 343.428
• InChiKey: ZZQVDMATRWQNJM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  26
• 可旋转键数：
  1
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  36.4
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  5-(4-methyl[1,4]diazepan-1-yl)indeno[1,2-c]isoquinolin-11-one 在 硼烷四氢呋喃络合物 、 溶剂黄146 、 碳酸氢钠 作用下， 以 四氢呋喃 、 乙酸乙酯 为溶剂， 反应 6.0h， 以82%的产率得到5-(4-methyl-[1,4]diazepan-1-yl)-11H-indeno[1,2-c]isoquinolin
  参考文献：
  名称：

  Design, synthesis and docking study of 5-amino substituted indeno[1,2-c]isoquinolines as novel topoisomerase I inhibitors

  摘要：

  Various 5-amino group-substituted indeno[1,2-c]isoquinolines 7a-f were synthesized based on the previous QSAR study as rigid structures of 3-arylisoquinolines. Amino group-substituted compounds, especially 5-piperazinyl indeno[1,2-c]isoquinoline 7f, displayed potent topoisomerase I inhibitory activity as well as cytotoxicities against five different tumor cell lines. A Surflex-Dock docking model of 7f was also studied. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2011.01.064
• 作为产物：
  描述：

  5,6-dihydro-5,11-diketo-11H-indeno[1,2-c]isoquinoline 在 potassium carbonate 、 三氯氧磷 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 生成 5-(4-methyl[1,4]diazepan-1-yl)indeno[1,2-c]isoquinolin-11-one
  参考文献：
  名称：

  Design, synthesis and docking study of 5-amino substituted indeno[1,2-c]isoquinolines as novel topoisomerase I inhibitors

  摘要：

  Various 5-amino group-substituted indeno[1,2-c]isoquinolines 7a-f were synthesized based on the previous QSAR study as rigid structures of 3-arylisoquinolines. Amino group-substituted compounds, especially 5-piperazinyl indeno[1,2-c]isoquinoline 7f, displayed potent topoisomerase I inhibitory activity as well as cytotoxicities against five different tumor cell lines. A Surflex-Dock docking model of 7f was also studied. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2011.01.064