1-bromo-3-fluoro-6,7,8,9-tetrahydro-10H-azepino[1,2-a]indol-10-one | 1030017-58-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - Pyrroloazepines
• 英文名称: 1-bromo-3-fluoro-6,7,8,9-tetrahydro-10H-azepino[1,2-a]indol-10-one
• CAS: 1030017-58-3
• 化学式: C₁₃H₁₁BrFNO
• 分子量: 296.139
• InChiKey: FJSDPDQZOJHXKN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.91
• 重原子数：
  17.0
• 可旋转键数：
  0.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  22.0
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  1-bromo-3-fluoro-6,7,8,9-tetrahydro-10H-azepino[1,2-a]indol-10-one 、 溴乙酸甲酯 在 六甲基磷酰三胺 、 铜 、 锌 作用下， 以 四氢呋喃 为溶剂， 生成
  参考文献：
  名称：

  Identification of prostaglandin D2 receptor antagonists based on a tetrahydropyridoindole scaffold

  摘要：

  A new series of indole-based antagonists of the PGD(2) receptor subtype 1 (DP1 receptor) was identified and the progress of the structure-activity relationship study to the identification of potent and selective antagonists is presented. Selective DP1 antagonists with high potency and selectivity were prepared. Of particular interest is the DP1 antagonist 26 with a K-i value of 1 nM for the DP1 receptor and an IC50 value of 4.6 nM in a DP1 functional assay for the inhibition of the PGD(2) induced cAMP production in platelet rich plasma (PRP). (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.03.015
• 作为产物：
  描述：

  5-溴戊酸乙酯 、 methyl 4-bromo-6-fluoro-1H-indole-2-carboxylate 在 四丁基碘化铵 、 sodium hydride 、 potassium tert-butylate 、 盐酸 作用下， 以 N,N-二甲基甲酰胺 、 四氢呋喃 、 乙醇 为溶剂， 生成 1-bromo-3-fluoro-6,7,8,9-tetrahydro-10H-azepino[1,2-a]indol-10-one
  参考文献：
  名称：

  Identification of prostaglandin D2 receptor antagonists based on a tetrahydropyridoindole scaffold

  摘要：

  A new series of indole-based antagonists of the PGD(2) receptor subtype 1 (DP1 receptor) was identified and the progress of the structure-activity relationship study to the identification of potent and selective antagonists is presented. Selective DP1 antagonists with high potency and selectivity were prepared. Of particular interest is the DP1 antagonist 26 with a K-i value of 1 nM for the DP1 receptor and an IC50 value of 4.6 nM in a DP1 functional assay for the inhibition of the PGD(2) induced cAMP production in platelet rich plasma (PRP). (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.03.015