3-fluoro-5-(5-isopropyl-2-oxo-5-thien-2-yl-1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl)benzonitrile | 865669-56-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶嗪类
• 英文名称: 3-fluoro-5-(5-isopropyl-2-oxo-5-thien-2-yl-1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl)benzonitrile
• 英文别名: 3-fluoro-5-(2-oxo-5-propan-2-yl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile
• CAS: 865669-56-3
• 化学式: C₂₃H₁₉FN₂O₂S
• 分子量: 406.48
• InChiKey: IJAYQVNFSRGSQX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  29
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  90.4
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3-fluoro-5-(5-isopropyl-2-oxo-5-thien-2-yl-1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl)benzonitrile 在 劳森试剂 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 0.17h， 生成 3-fluoro-5-(5-isopropyl-5-thien-2-yl-2-thioxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl)benzonitrile
  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
• 作为产物：
  描述：

  7-bromo-5-isopropyl-5-thien-2-yl-1,5-dihydro-4,1-benzoxazepin-2(3H)-one 、 3-氰基-5-氟-苯基硼酸 生成 3-fluoro-5-(5-isopropyl-2-oxo-5-thien-2-yl-1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl)benzonitrile
  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：

  此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如说明书中所定义；或其药学上可接受的盐。

  公开号：

  US20080139530A1

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-4,1-Benzoxazepin-2(3H)-One Derivatives and Their Use As Progesterone Receptor Modulators
  申请人：Zhang Puwen

  公开号：US20080113964A1

  公开（公告）日：2008-05-15

  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到R7，X和Q如规范中所定义；或其药学上可接受的盐。
• 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：US20080139530A1

  公开（公告）日：2008-06-12

  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.

  此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如说明书中所定义；或其药学上可接受的盐。
• 7-aryl 1,5-dihydro-4,1-benzoxazepin-2(3H)-one derivatives and their use as progesterone receptor modulators
  申请人：Wyeth

  公开号：US07323455B2

  公开（公告）日：2008-01-29

  This invention provides progesterone receptor modulators having the structure: wherein R1 to R7, 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到R7，X和Q如规范中所定义；或其药学上可接受的盐。
• US7323455B2
  申请人：——

  公开号：US7323455B2

  公开（公告）日：2008-01-29