benzyl 4-(2-(4-fluorophenyl)-10-oxo-9,10-dihydro-4H-benzo[b]furo[3,2-e]azepin-6-yl)piperazine-1-carboxylate | 1357089-56-5

• 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-(2-(4-fluorophenyl)-10-oxo-9,10-dihydro-4H-benzo[b]furo[3,2-e]azepin-6-yl)piperazine-1-carboxylate
• CAS: 1357089-56-5
• 化学式: C₃₀H₂₆FN₃O₄
• 分子量: 511.553
• InChiKey: VLVULINJHMJBKN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  38.0
• 可旋转键数：
  4.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  75.02
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  benzyl 4-(2-(4-fluorophenyl)-10-oxo-9,10-dihydro-4H-benzo[b]furo[3,2-e]azepin-6-yl)piperazine-1-carboxylate 在 三甲基硅咪唑 、 三氯氧磷 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 5.0h， 生成 9-(4-Fluorophenyl)-15-piperazin-1-yl-8-oxa-2,4,5-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7(11),9,14,16-heptaene
  参考文献：
  名称：

  Facile synthesis of tetracyclic azepine and oxazocine derivatives and their potential as MAPKAP-K2 (MK2) inhibitors

  摘要：

  Facile synthesis of two new series of tetracyclic azepine and oxazocine analogs is described. These analogs were evaluated for their potential as MAPKAP-K2 (MK2) inhibitors and several were found to be potent at inhibiting MK2 with a non-ATP competitive binding mode. Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2011.11.113
• 作为产物：
  描述：

  在 三乙基硅烷 、 potassium phosphate 、 1,1'-bis(diphenylphosphino)ferrocene-palladium(II)dichloride dichloromethane complex 、 三氟乙酸 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 二氯甲烷 为溶剂， 反应 10.0h， 生成 benzyl 4-(2-(4-fluorophenyl)-10-oxo-9,10-dihydro-4H-benzo[b]furo[3,2-e]azepin-6-yl)piperazine-1-carboxylate
  参考文献：
  名称：

  Facile synthesis of tetracyclic azepine and oxazocine derivatives and their potential as MAPKAP-K2 (MK2) inhibitors

  摘要：

  Facile synthesis of two new series of tetracyclic azepine and oxazocine analogs is described. These analogs were evaluated for their potential as MAPKAP-K2 (MK2) inhibitors and several were found to be potent at inhibiting MK2 with a non-ATP competitive binding mode. Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2011.11.113