N-tert-butyl-1-(cyclopropanecarbonyl)-5-oxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-2-carboxamide | 1414359-36-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 嘧啶二氮卓类
• 英文名称: N-tert-butyl-1-(cyclopropanecarbonyl)-5-oxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-2-carboxamide
• 英文别名: N-tert-butyl-1-(cyclopropanecarbonyl)-5-oxo-3,4-dihydro-2H-1,4-benzodiazepine-2-carboxamide
• CAS: 1414359-36-6
• 化学式: C₁₈H₂₃N₃O₃
• 分子量: 329.399
• InChiKey: NQPILPPYTXPTMW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  24
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  78.5
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  C₂₃H₃₁N₃O₅ 在 1,5,7-三氮杂双环[4.4.0]癸-5-烯 、 三乙胺 作用下， 以 四氢呋喃 为溶剂， 以25 mg的产率得到N-tert-butyl-1-(cyclopropanecarbonyl)-5-oxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-2-carboxamide
  参考文献：
  名称：

  Multicomponent Synthesis of Diverse 1,4-Benzodiazepine Scaffolds

  摘要：

  The 1,4-benzodiazepine (BDZ) scaffold is of particular interest in drug design due to a balanced ensemble of beneficial physicochemical properties including a semirigid and compact diazepine ring with spatial placements of several substituents, combined with low number of rotatable bonds, hydrogen bond donors and acceptors, and intermediate lipophilicity. As an alternative to traditional multistep sequential syntheses, we designed routes employing one-pot MCRs to accelerate access diverse BDZ scaffolds in two or three steps.

  DOI：

  10.1021/ol302837h