3-(6-(tert-butoxycarbonyl)-5,6-dihydro-6H-[1,4]diazepino[6,7,1-hi]indol-1-yl)-4-(5,6-difluoro-1H-indol-3-yl)pyrrole-2,5-dione | 345263-27-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: 3-(6-(tert-butoxycarbonyl)-5,6-dihydro-6H-[1,4]diazepino[6,7,1-hi]indol-1-yl)-4-(5,6-difluoro-1H-indol-3-yl)pyrrole-2,5-dione
• 英文别名: tert-butyl 3-[4-(5,6-difluoro-1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate
• CAS: 345263-27-6
• 化学式: C₂₈H₂₄F₂N₄O₄
• 分子量: 518.52
• InChiKey: XBJYAEBDWUIHRU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  38
• 可旋转键数：
  4
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  96.4
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  3-(6-(tert-butoxycarbonyl)-5,6-dihydro-6H-[1,4]diazepino[6,7,1-hi]indol-1-yl)-4-(5,6-difluoro-1H-indol-3-yl)pyrrole-2,5-dione 在 palladium diacetate 、 溶剂黄146 作用下， 生成 2,3-difluoro-12-(tert-butoxycarbonyl)-11,12,13,14-tetrahydro-12H, 15H-pyrrolo [3,4-c]benzo [1,4] diazepino[9',9a',1':3,2,1]-pyrrolo[2,3-a]carbazole-5,7-dione
  参考文献：
  名称：

  Preparation of novel aza-1,7-annulated indoles and their conversion to potent indolocarbazole kinase inhibitors

  摘要：

  The synthesis of novel aza-1,7-annulated indoles was achieved and these were converted to indolocarbazoles that proved to be potent kinase inhibitors. These compounds were also evaluated in a human colon carcinoma cell line and proved to be good antiproliferative agents. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.05.088
• 作为产物：
  描述：

  吲哚-7-甲醛 在 palladium on activated charcoal 盐酸 、 ammonium hydroxide 、 sodium hypophosphite 、 TEA 、 比沙可啶 、 potassium tert-butylate 、 三乙酰氧基硼氢化钠 、 sodium hydride 、 溶剂黄146 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 二氯甲烷 、 1,2-二氯乙烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 3-(6-(tert-butoxycarbonyl)-5,6-dihydro-6H-[1,4]diazepino[6,7,1-hi]indol-1-yl)-4-(5,6-difluoro-1H-indol-3-yl)pyrrole-2,5-dione
  参考文献：
  名称：

  Preparation of novel aza-1,7-annulated indoles and their conversion to potent indolocarbazole kinase inhibitors

  摘要：

  The synthesis of novel aza-1,7-annulated indoles was achieved and these were converted to indolocarbazoles that proved to be potent kinase inhibitors. These compounds were also evaluated in a human colon carcinoma cell line and proved to be good antiproliferative agents. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.05.088