tert-butyl 8-(8-cyano-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-7-yl)-2,3-dihydrobenzo[f][1,4]oxazepine-4(5H)-carboxylate | 1361110-70-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: tert-butyl 8-(8-cyano-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-7-yl)-2,3-dihydrobenzo[f][1,4]oxazepine-4(5H)-carboxylate
• CAS: 1361110-70-4
• 化学式: C₂₄H₂₃F₃N₄O₃
• 分子量: 472.467
• InChiKey: QEYRJHHNYIPFIJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.11
• 重原子数：
  34.0
• 可旋转键数：
  2.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  79.86
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  tert-butyl 8-(8-cyano-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-7-yl)-2,3-dihydrobenzo[f][1,4]oxazepine-4(5H)-carboxylate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 以0.018 g的产率得到7-(2,3,4,5-tetrahydro-benzo[f][1,4]oxazepin-8-yl)-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridine-8-carbonitrile
  参考文献：
  名称：

  Imidazo[1,2-a]pyridines: Orally Active Positive Allosteric Modulators of the Metabotropic Glutamate 2 Receptor

  摘要：

  Advanced leads of an imidazopyridine series of positive allosteric modulators of the metabotropic glutamate 2 (mGlu2) receptor are reported. The optimization of in vitro ADMET and in vivo pharmacokinetic properties led to the identification of 27o. With good potency and selectivity for the mGlu2 receptor, 270 affected sleep-wake architecture in rats after oral treatment, which we have previously shown to be indicative of mGlu2 receptor-mediated central activity.

  DOI：

  10.1021/jm201561r
• 作为产物：
  描述：

  tert-butyl 8-bromo-2,3-dihydrobenzo[f][1,4]oxazepine-4(5H)-carboxylate 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 四(三苯基膦)钯 、 potassium acetate 、 碳酸氢钠 作用下， 以 1,4-二氧六环 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.34h， 生成 tert-butyl 8-(8-cyano-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-7-yl)-2,3-dihydrobenzo[f][1,4]oxazepine-4(5H)-carboxylate
  参考文献：
  名称：

  Imidazo[1,2-a]pyridines: Orally Active Positive Allosteric Modulators of the Metabotropic Glutamate 2 Receptor

  摘要：

  Advanced leads of an imidazopyridine series of positive allosteric modulators of the metabotropic glutamate 2 (mGlu2) receptor are reported. The optimization of in vitro ADMET and in vivo pharmacokinetic properties led to the identification of 27o. With good potency and selectivity for the mGlu2 receptor, 270 affected sleep-wake architecture in rats after oral treatment, which we have previously shown to be indicative of mGlu2 receptor-mediated central activity.

  DOI：

  10.1021/jm201561r