N-[3-chloro-4-(7-hydroxy-9-oxo-8,11-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide | 955402-67-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-[3-chloro-4-(7-hydroxy-9-oxo-8,11-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide
• CAS: 955402-67-2
• 化学式: C₂₇H₂₁ClFN₃O₄
• 分子量: 505.933
• InChiKey: YGZVZOIXXFTWBR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  36
• 可旋转键数：
  3
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  90
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  N-(3-chloro-4-(3-oxo-1a,2,10,11-tetrahydro-3H,5H-benzo[e]oxireno[2',3':2,3]pyrrolo[1,2-a][1,4]diazepine-10-carbonyl)phenyl)-5-fluoro-2-methylbenzamide 在 3-氯苯甲酸 作用下， 生成 N-[3-chloro-4-(7-hydroxy-9-oxo-8,11-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide
  参考文献：
  名称：

  Identification and synthesis of major metabolites of Vasopressin V2-receptor agonist WAY-151932, and antagonist, Lixivaptan®

  摘要：

  Small molecule agonists and antagonists of the V-2-vasopressin receptor have been discovered and have undergone clinical trials. In conjunction with these discovery programs, the synthesis and biological testing of various metabolites associated with these clinical targets were actively pursued. We now report the results of our synthetic efforts and the corresponding biological data generated for several of the metabolites of WAY-151932 and CL-347985 (Lixivaptan (R)). (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.08.053

文献信息

• Identification and synthesis of major metabolites of Vasopressin V2-receptor agonist WAY-151932, and antagonist, Lixivaptan®
  作者：Albert J. Molinari、Eugene J. Trybulski、Jehan Bagli、Susan Croce、John Considine、Jian Qi、Kadum Ali、William DeMaio、Lynne Lihotz、David Cochran

  DOI：10.1016/j.bmcl.2007.08.053

  日期：2007.11

  Small molecule agonists and antagonists of the V-2-vasopressin receptor have been discovered and have undergone clinical trials. In conjunction with these discovery programs, the synthesis and biological testing of various metabolites associated with these clinical targets were actively pursued. We now report the results of our synthetic efforts and the corresponding biological data generated for several of the metabolites of WAY-151932 and CL-347985 (Lixivaptan (R)). (c) 2007 Elsevier Ltd. All rights reserved.