2-(trifluoromethyl)benzo[f]pyrazolo[1,5-d]pyrido[3,2-b][1,4]oxazepine-10-carbonitrile | 1544667-54-0

• 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: 2-(trifluoromethyl)benzo[f]pyrazolo[1,5-d]pyrido[3,2-b][1,4]oxazepine-10-carbonitrile
• 英文别名: 4-(Trifluoromethyl)-13-oxa-2,3,18-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene-16-carbonitrile；4-(trifluoromethyl)-13-oxa-2,3,18-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene-16-carbonitrile
• CAS: 1544667-54-0
• 化学式: C₁₆H₇F₃N₄O
• 分子量: 328.253
• InChiKey: HBPUAGPKIXKVMC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  24
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  63.7
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  3-氰基-6-羟基吡啶 在 硝酸 、 potassium carbonate 、 三氯氧磷 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 27.0h， 生成 2-(trifluoromethyl)benzo[f]pyrazolo[1,5-d]pyrido[3,2-b][1,4]oxazepine-10-carbonitrile
  参考文献：
  名称：

  New tetracyclic 1,4-oxazepines constructed via practically simple tandem condensation strategy from readily available synthons

  摘要：

  A streamlined synthetic methodology towards novel tetracyclic 1,4-oxazepines from readily available precursors is described. The compounds, designed as more soluble version of the earlier described, poorly soluble dibenzo[bf][1,4]oxazepines, were obtained in high yields and as a single regioisomer as a result of three tandem chemical events-nucleophilic aromatic substitution, Smiles rearrangement and denitrocyclization. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2013.12.026

文献信息

• New tetracyclic 1,4-oxazepines constructed via practically simple tandem condensation strategy from readily available synthons
  作者：Alexander V. Sapegin、Stanislav A. Kalinin、Alexey V. Smirnov、Mikhail V. Dorogov、Mikhail Krasavin

  DOI：10.1016/j.tet.2013.12.026

  日期：2014.2

  A streamlined synthetic methodology towards novel tetracyclic 1,4-oxazepines from readily available precursors is described. The compounds, designed as more soluble version of the earlier described, poorly soluble dibenzo[bf][1,4]oxazepines, were obtained in high yields and as a single regioisomer as a result of three tandem chemical events-nucleophilic aromatic substitution, Smiles rearrangement and denitrocyclization. (C) 2014 Elsevier Ltd. All rights reserved.