3-amino-1-N-(3-(N'-(tert-butoxycarbonyl)amino)benzyl)-7-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one | 213664-70-1

• 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: 3-amino-1-N-(3-(N'-(tert-butoxycarbonyl)amino)benzyl)-7-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one
• CAS: 213664-70-1
• 化学式: C₂₃H₂₉N₃O₄
• 分子量: 411.501
• InChiKey: KXFNVRZTBKXNKC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.85
• 重原子数：
  30.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  93.89
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  异氰酸甲酯 、 3-amino-1-N-(3-(N'-(tert-butoxycarbonyl)amino)benzyl)-7-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one 以 N,N-二甲基甲酰胺 为溶剂， 以79%的产率得到tert-butyl N-[3-[[7-methoxy-3-(methylcarbamoylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]carbamate
  参考文献：
  名称：

  1,3-Disubstituted benzazepines as neuropeptide Y Y1 receptor antagonists

  摘要：

  A nuclei, have been designed, synthesized, and evaluated for activity. Through a blind screening we found the compound 1-N-(3-(N'-(tert-butoxycarbonyl)amino)benzyl)-7-methoxy-(3-(3)-methylureido)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one (9: IC50 = 1.6 mu M). Chemical modifications of 9 gave a potent NPY Y1 antagonist 3-(N-(4-hydroxyphenyl)-N'-methylguanidino)-1-N-(3-(N'-(tert-butoxycarbonyl)amino)benzyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one (14c: IC50 = 43 nM), which had no affinity for NPY Y2 and Y5 receptors. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(99)00087-5
• 作为产物：
  描述：

  tert-butyl N-[3-[(3-azido-7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]phenyl]carbamate 在 palladium on activated charcoal 氢气 作用下， 以 甲醇 为溶剂， 生成 3-amino-1-N-(3-(N'-(tert-butoxycarbonyl)amino)benzyl)-7-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one
  参考文献：
  名称：

  1,3-Disubstituted benzazepines as neuropeptide Y Y1 receptor antagonists

  摘要：

  A nuclei, have been designed, synthesized, and evaluated for activity. Through a blind screening we found the compound 1-N-(3-(N'-(tert-butoxycarbonyl)amino)benzyl)-7-methoxy-(3-(3)-methylureido)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one (9: IC50 = 1.6 mu M). Chemical modifications of 9 gave a potent NPY Y1 antagonist 3-(N-(4-hydroxyphenyl)-N'-methylguanidino)-1-N-(3-(N'-(tert-butoxycarbonyl)amino)benzyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one (14c: IC50 = 43 nM), which had no affinity for NPY Y2 and Y5 receptors. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(99)00087-5