benzyl 4-(9-(2-bromobenzyl)-2-(4-cyanophenyl)-10-oxo-9,10-dihydro-4H-benzo[b]furo[3,2-e]azepin-6-yl)piperazine-1-carboxylate | 1449511-56-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: benzyl 4-(9-(2-bromobenzyl)-2-(4-cyanophenyl)-10-oxo-9,10-dihydro-4H-benzo[b]furo[3,2-e]azepin-6-yl)piperazine-1-carboxylate
• CAS: 1449511-56-1
• 化学式: C₃₈H₃₁BrN₄O₄
• 分子量: 687.593
• InChiKey: NODCSYPTLFTLQG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.79
• 重原子数：
  47.0
• 可旋转键数：
  6.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  90.02
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  benzyl 4-(9-(2-bromobenzyl)-2-(4-cyanophenyl)-10-oxo-9,10-dihydro-4H-benzo[b]furo[3,2-e]azepin-6-yl)piperazine-1-carboxylate 在 bis-triphenylphosphine-palladium(II) chloride 、 碘代三甲硅烷 、 potassium carbonate 作用下， 生成 4-[5-[[2-(3-fluorophenyl)phenyl]methyl]-4-oxo-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-2-yl]benzonitrile
  参考文献：
  名称：

  Conformation constraint of anilides enabling the discovery of tricyclic lactams as potent MK2 non-ATP competitive inhibitors

  摘要：

  Conformation restriction of linear N-alkylanilide MK2 inhibitors to their E-conformer was developed. This strategy enabled rapid advance in identifying a series of potent non-ATP competitive inhibitors that exhibited cell based activity in anti-TNF alpha assay. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.03.109
• 作为产物：
  描述：

  benzyl 4-(4-amino-3-((5-(4-cyanophenyl)-2-(ethoxycarbonyl)furan-3-yl)(hydroxy)methyl)phenyl)piperazine-1-carboxylate 在 三乙基硅烷 、 sodium hydride 、 三氟乙酸 、 lithium hexamethyldisilazane 作用下， 生成 benzyl 4-(9-(2-bromobenzyl)-2-(4-cyanophenyl)-10-oxo-9,10-dihydro-4H-benzo[b]furo[3,2-e]azepin-6-yl)piperazine-1-carboxylate
  参考文献：
  名称：

  Conformation constraint of anilides enabling the discovery of tricyclic lactams as potent MK2 non-ATP competitive inhibitors

  摘要：

  Conformation restriction of linear N-alkylanilide MK2 inhibitors to their E-conformer was developed. This strategy enabled rapid advance in identifying a series of potent non-ATP competitive inhibitors that exhibited cell based activity in anti-TNF alpha assay. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.03.109