(E)-6-(4-fluorobenzylidene)-9-phenyl-8-propyl-5,6,8,9-tetrahydro-7H-[1,2,3,4]tetrazolo[1,5-a][1,4]diazepin-7(6H)-one | 1207104-98-0

• 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: (E)-6-(4-fluorobenzylidene)-9-phenyl-8-propyl-5,6,8,9-tetrahydro-7H-[1,2,3,4]tetrazolo[1,5-a][1,4]diazepin-7(6H)-one
• 英文别名: (6E)-6-[(4-fluorophenyl)methylidene]-9-phenyl-8-propyl-5,9-dihydrotetrazolo[1,5-a][1,4]diazepin-7-one
• CAS: 1207104-98-0
• 化学式: C₂₁H₂₀FN₅O
• 分子量: 377.421
• InChiKey: JQJSZWZFNGQBGU-GHRIWEEISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  28
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  63.9
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  (E)-3-(4-fluorophenyl)-2-({5-[phenyl(propylamino)methyl]-1H-1,2,3,4-tetrazol-1-yl}methyl)prop-2-enoic acid 在 N-甲基吗啉 、 N-(3-dimethylaminopropyl)-N’-ethylcarbodiimide hydrochloride 作用下， 以 二氯甲烷 为溶剂， 反应 2.17h， 以81%的产率得到(E)-6-(4-fluorobenzylidene)-9-phenyl-8-propyl-5,6,8,9-tetrahydro-7H-[1,2,3,4]tetrazolo[1,5-a][1,4]diazepin-7(6H)-one
  参考文献：
  名称：

  Isonitriles from the Baylis–Hillman adducts of acrylates: viable precursor to tetrazolo-fused diazepinones via post-Ugi cyclization

  摘要：

  Stereocontrolled synthesis of substituted isonitriles from the Baylis-Hillman adducts of acrylates has been developed. Ugi reaction of these isonitriles with TMSN3, aliphatic amines, and aldehydes or ketone affords 1-substituted tetrazoles which have been demonstrated to be suitable substrates for producing tetrazolo-fused diazepinones. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2009.11.051

文献信息

• Isonitriles from the Baylis–Hillman adducts of acrylates: viable precursor to tetrazolo-fused diazepinones via post-Ugi cyclization
  作者：Maloy Nayak、Sanjay Batra

  DOI：10.1016/j.tetlet.2009.11.051

  日期：2010.1

  Stereocontrolled synthesis of substituted isonitriles from the Baylis-Hillman adducts of acrylates has been developed. Ugi reaction of these isonitriles with TMSN3, aliphatic amines, and aldehydes or ketone affords 1-substituted tetrazoles which have been demonstrated to be suitable substrates for producing tetrazolo-fused diazepinones. (C) 2009 Elsevier Ltd. All rights reserved.