4-(1-tert-butyl-1H-tetrazol-5-yl)-4-methyl-4,5-dihydro-1H-benzo[b][1,4]diazepin-2(3H)-one | 1453495-23-2

• 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: 4-(1-tert-butyl-1H-tetrazol-5-yl)-4-methyl-4,5-dihydro-1H-benzo[b][1,4]diazepin-2(3H)-one
• 英文别名: 4-(1-tert-butyltetrazol-5-yl)-4-methyl-3,5-dihydro-1H-1,5-benzodiazepin-2-one
• CAS: 1453495-23-2
• 化学式: C₁₅H₂₀N₆O
• 分子量: 300.363
• InChiKey: YGIAMOHOJHLIIW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  22
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  84.7
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  邻苯二胺 在 叠氮基三甲基硅烷 、 对甲苯磺酸 作用下， 以 甲醇 、 邻二甲苯 为溶剂， 反应 1.17h， 生成 4-(1-tert-butyl-1H-tetrazol-5-yl)-4-methyl-4,5-dihydro-1H-benzo[b][1,4]diazepin-2(3H)-one
  参考文献：
  名称：

  Synthesis of Highly Regioselective Bifunctional Tricyclic Tetrazole-1H-benzo[b][1,4]diazepins

  摘要：

  A new approach for the synthesis of arrays of bifunctional tricyclic tetrazole-1H-benzo[b][1,4]diazepines has been investigated. It includes a sequential two-step isocyanide-based condensation reaction of diamines or 2-nitroanilines, ethyl 3-oxobutanoate or 2,2,6-trimethyl-4H-1,3-dioxin-4-one, isocyanides and trimethylsilyl azide in good yields.

  DOI：

  10.1055/s-0033-1338953

文献信息

• Synthesis of Highly Regioselective Bifunctional Tricyclic Tetrazole-1H-benzo[b][1,4]diazepins
  作者：Ahmad Shaabani、Zeinab Hezarkhani、Hamid Mofakham、Seik Ng

  DOI：10.1055/s-0033-1338953

  日期：——

  A new approach for the synthesis of arrays of bifunctional tricyclic tetrazole-1H-benzo[b][1,4]diazepines has been investigated. It includes a sequential two-step isocyanide-based condensation reaction of diamines or 2-nitroanilines, ethyl 3-oxobutanoate or 2,2,6-trimethyl-4H-1,3-dioxin-4-one, isocyanides and trimethylsilyl azide in good yields.