7-(3-氯-4-氟苯基)-5-甲基-1,3-二氢-H-1,4-苯并二氮杂-2-酮 | 1037233-48-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 中文名称: 7-(3-氯-4-氟苯基)-5-甲基-1,3-二氢-H-1,4-苯并二氮杂-2-酮
• 英文名称: 7-(3-chloro-4-fluorophenyl)-5-methyl-1,3-dihydro-H-1,4-benzodiazepin-2-one
• 英文别名: 7-(3-Chloro-4-fluorophenyl)-5-methyl-1,3-dihydro-1,4-benzodiazepin-2-one；7-(3-chloro-4-fluorophenyl)-5-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
• CAS: 1037233-48-9
• 化学式: C₁₆H₁₂ClFN₂O
• 分子量: 302.735
• InChiKey: NUKNRAGNGWQDEM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  21
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  41.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  7-(3-氯-4-氟苯基)-5-甲基-1,3-二氢-H-1,4-苯并二氮杂-2-酮 、 碘甲烷 以 乙腈 为溶剂， 反应 24.0h， 以14%的产率得到7-(3-chloro-4-fluorophenyl)-4,5-dimethyl-2-oxo-2,3-dihydro-benzo[e][1,4]diazepin-4-ium iodide
  参考文献：
  名称：

  7-aryl 1,5-dihydro-4, 1-benzoxazepin-2(3H)-one derivatives and their use as progesterone receptor modulators

  摘要：

  这项发明提供了具有以下结构的孕激素受体调节剂：其中R1至R7、X和Q如规范中所定义；或其药用可接受盐。

  公开号：

  US20050215539A1
• 作为产物：
  描述：

  3-氯-4-氟苯硼酸 、 7-bromo-5-methyl-1,3-dihydro-benzo[e][1,4]diazepin-2-one 在 四(三苯基膦)钯 sodium carbonate 作用下， 以 乙二醇二甲醚 、 水 为溶剂， 以73%的产率得到7-(3-氯-4-氟苯基)-5-甲基-1,3-二氢-H-1,4-苯并二氮杂-2-酮
  参考文献：
  名称：

  7-Aryl 1,5-dihydro-benzo[e][1,4]oxazepin-2-ones and analogs as non-steroidal progesterone receptor antagonists

  摘要：

  Novel 7-aryl benzo[1,4]oxazepin-2-ones were synthesized and evaluated as non-steroidal progesterone receptor (PR) modulators. The structure activity relationship of 7-aryl benzo[1,4]oxazepinones was examined using the T47D cell alkaline phosphatase assay. A number of 7-aryl benzo[1,4] oxazepinones such as 10j and 10v demonstrated good in vitro potency (IC(50) of 10-30 nM) and selectivity (over 100-fold) at PR over other steroidal receptors such as glucocorticoid and androgen receptors (GR and AR). Several 7-aryl benzo[ 1,4] oxazepinones were active in the rat uterine decidualization model. In this in vivo model, compounds 10j and 10u were active at 3 mg/kg when dosed orally. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2008.05.018

文献信息

• 7-aryl 1,5-dihydro-4, 1-benzoxazepin-2(3H)-one derivatives and their use as progesterone receptor modulators
  申请人：Zhang Puwen

  公开号：US20050215539A1

  公开（公告）日：2005-09-29

  This invention provides progesterone receptor modulators having the structure: wherein R 1 to R 7 , X, and Q are as defined in the specification; or a pharmaceutically acceptable salt thereof.

  这项发明提供了具有以下结构的孕激素受体调节剂：其中R1至R7、X和Q如规范中所定义；或其药用可接受盐。
• 7-Aryl 1,5-dihydro-benzo[e][1,4]oxazepin-2-ones and analogs as non-steroidal progesterone receptor antagonists
  作者：Puwen Zhang、Jeffrey C. Kern、Eugene A. Terefenko、Andrew Fensome、Ray Unwalla、Zhiming Zhang、Jeffrey Cohen、Thomas J. Berrodin、Matthew R. Yudt、Richard C. Winneker

  DOI：10.1016/j.bmc.2008.05.018

  日期：2008.7.1

  Novel 7-aryl benzo[1,4]oxazepin-2-ones were synthesized and evaluated as non-steroidal progesterone receptor (PR) modulators. The structure activity relationship of 7-aryl benzo[1,4]oxazepinones was examined using the T47D cell alkaline phosphatase assay. A number of 7-aryl benzo[1,4] oxazepinones such as 10j and 10v demonstrated good in vitro potency (IC(50) of 10-30 nM) and selectivity (over 100-fold) at PR over other steroidal receptors such as glucocorticoid and androgen receptors (GR and AR). Several 7-aryl benzo[ 1,4] oxazepinones were active in the rat uterine decidualization model. In this in vivo model, compounds 10j and 10u were active at 3 mg/kg when dosed orally. (c) 2008 Elsevier Ltd. All rights reserved.