N-{3-chloro-4-[3-(trichlorocarbonyl)-(5H,11H-pyrrolo[2,1-c][1,4]benzodiazepin)-10-carbonyl]-phenyl}-5-fluoro-2-methyl-benzamide

• 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-[3-(trichlorocarbonyl)-(5H,11H-pyrrolo[2,1-c][1,4]benzodiazepin)-10-carbonyl]-phenyl}-5-fluoro-2-methyl-benzamide
• 英文别名: N-[3-chloro-4-[9-(2,2,2-trichloroacetyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-5-fluoro-2-methylbenzamide
• 化学式: C₂₉H₂₀Cl₄FN₃O₃
• 分子量: 619.307
• InChiKey: BPCUEOJJJIJKHC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.7
• 重原子数：
  40
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  71.4
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  N-{3-chloro-4-[3-(trichlorocarbonyl)-(5H,11H-pyrrolo[2,1-c][1,4]benzodiazepin)-10-carbonyl]-phenyl}-5-fluoro-2-methyl-benzamide 以 二氯甲烷 为溶剂， 反应 63.0h， 生成 2-[[10-[2-chloro-4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-10,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]carbonyl]-1,1,1-trimethylhydrazinium iodide
  参考文献：
  名称：

  3-CARBOXAMIDE DERIVATIVES OF 5H-PYRROLO[2,1-c][1,4]-BENZODIAZEPINES

  摘要：

  公开号：

  EP1021444B1
• 作为产物：
  描述：

  三氯乙酰氯 、 利昔伐坦; 利伐普坦 以 二氯甲烷 为溶剂， 生成 N-{3-chloro-4-[3-(trichlorocarbonyl)-(5H,11H-pyrrolo[2,1-c][1,4]benzodiazepin)-10-carbonyl]-phenyl}-5-fluoro-2-methyl-benzamide
  参考文献：
  名称：

  The design, synthesis and physical chemical properties of novel human vasopressin V 2 -receptor antagonists optimized for parenteral delivery

  摘要：

  Ionizable groups were introduced onto the 10,11 -dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine scaffold of the vasopressin V-2-antagonist WAY-VPA-985 in the search for molecules optimized for parenteral formulation. The synthesis and structure-activity relationships (SAR) are presented together with solubility data in a model parenteral system. The amine, WAY-140288 (4f), was chosen for further development. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00095-0

文献信息

• 3-CARBOXAMIDE DERIVATIVES OF 5H-PYRROLO[2,1-c][1,4]-BENZODIAZEPINES
  申请人：Wyeth

  公开号：EP1021444B1

  公开（公告）日：2003-09-24
• The design, synthesis and physical chemical properties of novel human vasopressin V 2 -receptor antagonists optimized for parenteral delivery
  作者：M.A Ashwell、J.F Bagli、T.J Caggiano、P.S Chan、A.J Molinari、C Palka、C.H Park、J.F Rogers、M Sherman、E.J Trybulski、D.K Williams

  DOI：10.1016/s0960-894x(00)00095-0

  日期：2000.4

  Ionizable groups were introduced onto the 10,11 -dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine scaffold of the vasopressin V-2-antagonist WAY-VPA-985 in the search for molecules optimized for parenteral formulation. The synthesis and structure-activity relationships (SAR) are presented together with solubility data in a model parenteral system. The amine, WAY-140288 (4f), was chosen for further development. (C) 2000 Elsevier Science Ltd. All rights reserved.