Thiophene-3-carboxylic acid [(S)-5-(2-fluoro-phenyl)-1-methyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-2-ylmethyl]-amide; hydrochloride | 97858-51-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: Thiophene-3-carboxylic acid [(S)-5-(2-fluoro-phenyl)-1-methyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-2-ylmethyl]-amide; hydrochloride
• 英文别名: Tifluadom hydrochloride, (S)-；N-[[(2S)-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]thiophene-3-carboxamide;hydrochloride
• CAS: 97858-51-0
• 化学式: C₂₂H₂₀FN₃OS*ClH
• 分子量: 429.946
• InChiKey: JFZSUQQSHDYRGA-PKLMIRHRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.94
• 重原子数：
  29
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  74.6
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  (+/-)-Tifluadom hydrochloride 生成 Thiophene-3-carboxylic acid [(S)-5-(2-fluoro-phenyl)-1-methyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-2-ylmethyl]-amide; hydrochloride
  参考文献：
  名称：

  (−)-(2S)-Tifluadom Hydrochloride and Two of its (−)-(2S)-2-(Acylaminomethyl)benzodiazepine Hydrochloride Analogues

  摘要：

  The structures of three (-)-(2S)-(acyraminomethyl)-benzodiazepine hydrochlorides, namely, 5-(2-fluorophenyl)-1-methyl-2-(3-thenoylaminomethyl)-2,3-dihydro-1H-1,4-benzodiazepin-4-ium chloride [C22H21FN3OS+.-Cl-, (1), tifluadom], 1,7-dimethyl-5-phenyl-2-(3-thenoylaminomethyl)-2,3-dihydro-1H-l,4-benzodiazepin-4-ium chloride [C23H24N3OS+.Cl-, (2)] and 5-(4-fluorophenyl)-1, 8-dimethyl-2-(p-toluoylaminomethyl)-2, 3-dihydro-1H-1,4-benzodiazepin-4-ium chloride hemi(isobutyl methyl ketone) solvate [C26H27FN3O+.Cl-.-0.5C(6)H(12)O, (3)] are reported. The conformations of the molecules are very similar. The seven-membered ring has a conformation halfway between a distorted boat and a distorted sofa, with the 2-substituent in a flagpole orientation and the acylaminomethyl moiety in an extended conformation.

  DOI：

  10.1107/s0108270198003412