6-bromo-4,4-diethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one | 638989-40-9

• 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: 6-bromo-4,4-diethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one
• 英文别名: 6-bromo-4,4-diethyl-1,4-dihydro-2H-3,1-benzoxazin-2-one；6-bromo-4,4-diethyl-1H-3,1-benzoxazin-2-one
• CAS: 638989-40-9
• 化学式: C₁₂H₁₄BrNO₂
• 分子量: 284.153
• InChiKey: CIRNXFXRVKALHH-UHFFFAOYSA-N

物化性质

• 沸点：
  304.2±42.0 °C(Predicted)
• 密度：
  1.355±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  38.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  6-bromo-4,4-diethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one 在 四(三苯基膦)钯 、 potassium carbonate 作用下， 以 四氢呋喃 、 乙醇 、 甲苯 为溶剂， 生成 tert-butyl 2-cyano-5-(4,4-diethyl-2-oxo-1H-3,1-benzoxazin-6-yl)pyrrole-1-carboxylate
  参考文献：
  名称：

  Synthesis and Structure−Activity Relationship of Novel 6-Aryl-1,4- dihydrobenzo[d][1,3]oxazine-2-thiones as Progesterone Receptor Modulators Leading to the Potent and Selective Nonsteroidal Progesterone Receptor Agonist Tanaproget

  摘要：

  Tanaproget represents a potential first-in-class nonsteroidal PR agonist for contraception with improved safety and side effect profiles versus currently available steroidal oral contraceptives. Additional SAR, biological activity, and structural information from a tanaproget/hPR-LBD (hPR-LBD human progesterone receptor ligand binding domain) cocrystal structure will also be presented.

  DOI：

  10.1021/jm050358b
• 作为产物：
  描述：

  5-溴氨基苯甲酸甲酯 以 四氢呋喃 为溶剂， 生成 6-bromo-4,4-diethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one
  参考文献：
  名称：

  Synthesis and Structure−Activity Relationship of Novel 6-Aryl-1,4- dihydrobenzo[d][1,3]oxazine-2-thiones as Progesterone Receptor Modulators Leading to the Potent and Selective Nonsteroidal Progesterone Receptor Agonist Tanaproget

  摘要：

  Tanaproget represents a potential first-in-class nonsteroidal PR agonist for contraception with improved safety and side effect profiles versus currently available steroidal oral contraceptives. Additional SAR, biological activity, and structural information from a tanaproget/hPR-LBD (hPR-LBD human progesterone receptor ligand binding domain) cocrystal structure will also be presented.

  DOI：

  10.1021/jm050358b

文献信息

• Cyclothiocarbamate derivatives as progesterone receptor modulators and methods of treating skin disorders
  申请人：Wyeth

  公开号：US20040014798A1

  公开（公告）日：2004-01-22

  The present invention provides methods of treating skin disorders includes delivering to a mammal a composition containing a compound of formula I, or tautomers thereof, in a regimen, wherein formula I is: 1 and wherein R 1 -R 5 and Q 1 are defined as described herein. Specifically, methods for treating acne, hirsutism, and conditioning the skin are described. Also provided are novel PR modulators of formula II.

  本发明提供了治疗皮肤疾病的方法，包括向哺乳动物输送含有式I化合物或其互变异构体的组合物，其中式I为： 1 其中R 1 -R 5 和Q 1 如本文所述。具体描述了治疗痤疮、多毛症和调理皮肤的方法。还提供了式II的新型PR调节剂。
• Methods of treating hormone-related conditions using cyclothiocarbamate derivatives
  申请人：Wyeth

  公开号：US20040006060A1

  公开（公告）日：2004-01-08

  The present invention provides methods of inducing contraception which includes delivering to a female a composition containing a compound of formula I or formula II, or tautomers thereof, in a regimen which involves delivering one or more of a selective estrogen receptor modulator, wherein formula I is: 1 and wherein R 1 -R 5 and Q 1 are defined as described herein. Methods of providing hormone replacement therapy and for treating carcinomas, dysfunctional bleeding, uterine leiomyomata, endometriosis, and polycystic ovary syndrome is provided which includes delivering a compound of formula I and a selective estrogen receptor modulator are also described.

  本发明提供了一种诱导避孕的方法，包括向女性投递包含公式I或公式II的化合物或其互变异构体的组合物，并且涉及的给药方案包括投递一种或多种选择性雌激素受体调节剂，其中公式I是：1，其中R1-R5和Q1如本文所述定义。本发明还提供了一种提供激素替代疗法以及治疗癌变、功能失调性出血、子宫肌瘤、子宫内膜异位症和多囊卵巢综合征的方法，包括投递公式I的化合物和一种选择性雌激素受体调节剂，这些方法也在此描述。
• SUBSTITUTED BENZO[d][1,3]OXAZIN-2(4H)-ONES AND RELATED DERIVATIVES AND THEIR USES FOR MODULATING THE PROGESTERONE RECEPTOR
  申请人：Commons Thomas Joseph

  公开号：US20090197878A1

  公开（公告）日：2009-08-06

  Compounds of formula (I), or pharmaceutically acceptable salts thereof, are provided, wherein R 1 -R 6 and X are defined herein. Also provided are methods of preparing the compounds of formula (I), pharmaceutical compositions and kits containing a compound of formula (I), as are methods of treating endometriosis, hormone-dependent carcinomas, leiomyoma, fibroids, dysfunctional bleeding, polycystic ovary syndrome, and menopause related symptoms; methods of contraception; methods of providing hormone replacement therapy; methods of stimulating food intake; methods of synchronizing estrus; and methods of treating symptoms of premenstrual syndrome and premenstrual dysphoric disorder by administering to a mammal in need thereof a pharmaceutically effective amount of a compound of formula (I).

  提供式(I)的化合物，或其药学上可接受的盐，其中R1-R6和X在此处有定义。还提供了制备式(I)化合物的方法，含有式(I)化合物的药物组合物和试剂盒，以及治疗子宫内膜异位症、激素依赖性癌症、平滑肌瘤、子宫肌瘤、功能性出血、多囊卵巢综合征和与更年期相关症状的方法；避孕方法；提供激素替代疗法的方法；促进食欲的方法；同步发情的方法；以及通过向需要的哺乳动物施用式(I)化合物的药学有效量来治疗经前综合征和经前期情感障碍症状的方法。
• [EN] USE OF CYCLOTHIOCARBAMATE DERIVATIVES IN TREATMENT OF HORMONE-RELATED CONDITIONS<br/>[FR] UTILISATION DE DERIVES DE CYCLOTHIOCARBAMATE POUR LE TRAITEMENT DE PATHOLOGIES D'ORIGINE HORMONALE
  申请人：WYETH CORP

  公开号：WO2004000801A3

  公开（公告）日：2004-03-25
• USE OF CYCLOTHIOCARBAMATE DERIVATIVES IN TREATMENT OF HORMONE-RELATED CONDITIONS
  申请人：Wyeth

  公开号：EP1515725A2

  公开（公告）日：2005-03-23