tert-butyl N-[3-[(3-azido-7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]phenyl]carbamate | 211761-53-4

• 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: tert-butyl N-[3-[(3-azido-7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]phenyl]carbamate
• CAS: 211761-53-4
• 化学式: C₂₃H₂₇N₅O₄
• 分子量: 437.498
• InChiKey: KKQRJNUZJKWLRH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  32
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  82.2
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  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 、 N,N-二甲基甲酰胺 为溶剂， 生成 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：

  在 氢氧化钾 、 sodium azide 、 四丁基溴化铵 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 生成 tert-butyl N-[3-[(3-azido-7-methoxy-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