4-Acetyl-7-chloro-2,3,4,5-tetrahydro-1H-benzodiazepin | 57756-38-4

• 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-Acetyl-7-chloro-2,3,4,5-tetrahydro-1H-benzodiazepin
• 英文别名: 4-acetyl-7-chloro-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine；1-(7-Chloro-1,2,3,5-tetrahydro-4H-1,4-benzodiazepin-4-yl)ethan-1-one；1-(7-chloro-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)ethanone
• CAS: 57756-38-4
• 化学式: C₁₁H₁₃ClN₂O
• 分子量: 224.69
• InChiKey: MXRYBEQHEZGNNP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  15
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  32.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-Acetyl-7-chloro-2,3,4,5-tetrahydro-1H-benzodiazepin 在 盐酸 、 溶剂黄146 、 锌 、 sodium nitrite 作用下， 生成 1-(1-Amino-7-chloro-1,2,3,5-tetrahydro-benzo[e][1,4]diazepin-4-yl)-ethanone
  参考文献：
  名称：

  Cycloalkyl[b][1,4]benzodiazepinoindoles are agonists at the human 5-HT2C receptor

  摘要：

  Evaluation of selected compounds from our Corporate Compound Library in a human 5-HT2C receptor binding assay led to the discovery of WAY-629, a cyclohexyl[b][1,4]benzodiazepinoindole (K-i 56nM, E-max 90%), which is selective for the 5-HT2C receptor versus other serotonin receptor subtypes, and dopamine, histamine, adrenergic, and muscarinic receptors. In addition, WAY-629 was active in vivo in a rat model of feeding behavior. An SAR study based on WAY-629 led to compound 11 (K-i 13 nM, E-max 102%). (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.02.100
• 作为产物：
  描述：

  5-氯靛红酸酐 在 吡啶 、 lithium aluminium tetrahydride 、 TEA 、 溶剂黄146 作用下， 以 四氢呋喃 为溶剂， 反应 96.0h， 生成 4-Acetyl-7-chloro-2,3,4,5-tetrahydro-1H-benzodiazepin
  参考文献：
  名称：

  Cycloalkyl[b][1,4]benzodiazepinoindoles are agonists at the human 5-HT2C receptor

  摘要：

  Evaluation of selected compounds from our Corporate Compound Library in a human 5-HT2C receptor binding assay led to the discovery of WAY-629, a cyclohexyl[b][1,4]benzodiazepinoindole (K-i 56nM, E-max 90%), which is selective for the 5-HT2C receptor versus other serotonin receptor subtypes, and dopamine, histamine, adrenergic, and muscarinic receptors. In addition, WAY-629 was active in vivo in a rat model of feeding behavior. An SAR study based on WAY-629 led to compound 11 (K-i 13 nM, E-max 102%). (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.02.100