1-(13,13,15,15-tetramethyl-7,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11(16)-tetraen-7-yl)ethanone | 422318-34-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四氢异喹啉
• 英文名称: 1-(13,13,15,15-tetramethyl-7,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11(16)-tetraen-7-yl)ethanone
• CAS: 422318-34-1
• 化学式: C₂₁H₂₈N₂O
• 分子量: 324.466
• InChiKey: ZSISMRRTLNVDBH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.25
• 重原子数：
  24.0
• 可旋转键数：
  0.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  25.24
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  1-(13,13,15,15-tetramethyl-7,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11(16)-tetraen-7-yl)ethanone 在 sodium hydroxide 作用下， 以 甲醇 为溶剂， 生成 8,8,10,10-Tetramethyl-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：

  1H-1,4-Benzodiazepine, 4-acetyl-2,3,4,5-tetrahydro-1-nitroso- 在 溶剂黄146 、 锌 作用下， 反应 1.5h， 生成 1-(13,13,15,15-tetramethyl-7,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11(16)-tetraen-7-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