1-(8-Fluoro-1,2,3,5-tetrahydro-benzo[e][1,4]diazepin-4-yl)-ethanone | 769121-01-9

• 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: 1-(8-Fluoro-1,2,3,5-tetrahydro-benzo[e][1,4]diazepin-4-yl)-ethanone
• 英文别名: 1-(8-fluoro-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)ethanone
• CAS: 769121-01-9
• 化学式: C₁₁H₁₃FN₂O
• 分子量: 208.235
• InChiKey: RJDNYHIINMHZPH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  15.0
• 可旋转键数：
  0.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  32.34
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  1-(8-Fluoro-1,2,3,5-tetrahydro-benzo[e][1,4]diazepin-4-yl)-ethanone 在 盐酸 、 sodium hydroxide 、 溶剂黄146 、 锌 、 sodium nitrite 作用下， 以 甲醇 为溶剂， 反应 1.5h， 生成 7-Fluoro-1,2,3,4,8,9,10,11-octahydro-[1,4]diazepino[6,7,1-jk]carbazole
  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：

  8-fluoro-3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-dione 在 lithium aluminium tetrahydride 、 TEA 作用下， 以 四氢呋喃 为溶剂， 反应 48.0h， 生成 1-(8-Fluoro-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