benzo[b]oxepin-2(5H)-one | 25033-98-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噁庚英
• 英文名称: benzo[b]oxepin-2(5H)-one
• 英文别名: 3H-benzo[b]oxepin-2-one；1-benzoxepin-2-one；4-(o-Hydroxy-phenyl)-but-3-en-1-saeure-lacton；Benzoxepinone；3H-1-benzoxepin-2-one
• CAS: 25033-98-1
• 化学式: C₁₀H₈O₂
• 分子量: 160.172
• InChiKey: AHWAGLZCTFNKBG-UHFFFAOYSA-N

物化性质

• 沸点：
  266.1±20.0 °C(Predicted)
• 密度：
  1.187±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  benzo[b]oxepin-2(5H)-one 、 (二甲基苯硅烷基)硼酸频那醇酯 在 copper(l) iodide 、 (4S,5S)-1,3-bis(2-(naphthalen-2-yl)phenyl)-4,5-diphenyl-4,5-dihydro-1H-imidazol-3-ium tetrafluoroborate 、 sodium t-butanolate 作用下， 以 四氢呋喃 为溶剂， 反应 3.75h， 以64%的产率得到
  参考文献：
  名称：

  NHC–Cu(i) catalysed asymmetric conjugate silyl transfer to unsaturated lactones: application in kinetic resolution

  摘要：

  利用 C2 对称 NHCâCu(I) 催化剂对不饱和内酯进行不对称硅基转移的范围已经确定，并利用硅基转移介导的动力学解析制备了对映体富集的反 4,5 二取代 5 元内酯。该方法已被用于 (+)-blastmycinone 的快速合成。

  DOI：

  10.1039/c3cc42160k
• 作为产物：
  描述：

  2-(2-hydroxyphenyl)cyclobutanone 在 bis(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate 、 二苯基环己基膦 作用下， 以 间二甲苯 为溶剂， 反应 15.0h， 以86%的产率得到benzo[b]oxepin-2(5H)-one
  参考文献：
  名称：

  Lactone Formation by Rhodium-Catalyzed C−C Bond Cleavage of Cyclobutanone

  摘要：

  DOI：

  10.1002/1521-3773(20000717)39:14<2484::aid-anie2484>3.0.co;2-1

文献信息

• BENZOPYRAN AND BENZOXEPIN PI3K INHIBITOR COMPOUNDS AND METHODS OF USE
  申请人：Do Steven

  公开号：US20090247567A1

  公开（公告）日：2009-10-01

  Benzopyran and benzoxepin compounds of Formulas I and II, and including stereoisomers, geometric isomers, tautomers, solvates, metabolites and pharmaceutically acceptable salts thereof, are useful for inhibiting lipid kinases including p110 alpha and other isoforms of PI3K, and for treating disorders such as cancer mediated by lipid kinases. Methods of using compounds of Formulas I and II for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such disorders in mammalian cells, or associated pathological conditions, are disclosed.

  Benzopyran和benzoxepin的化合物I和II的分子式，包括其立体异构体、几何异构体、互变异构体、溶剂合物、代谢物和药学上可接受的盐，可用于抑制脂质激酶，包括p110 alpha和PI3K的其他同系物，并用于治疗由脂质激酶介导的癌症等疾病。公开了使用分子式I和II的化合物在哺乳动物细胞中进行体外、体内和体内诊断、预防或治疗此类疾病或相关病理条件的方法。
• BENZOXAZEPIN PI3K INHIBITOR COMPOUNDS AND METHODS OF USE
  申请人：Blaquiere Nicole

  公开号：US20110076292A1

  公开（公告）日：2011-03-31

  Benzoxazepin compounds of Formula I, including stereoisomers, geometric isomers, tautomers, solvates, metabolites and pharmaceutically acceptable salts thereof, wherein: Z 1 is CR 1 or N; Z 2 is CR 2 or N; Z 3 is CR 3 or N; Z 4 is CR 4 or N; and B is a pyrazolyl, imidazolyl, or triazolyl ring fused to the benzoxepin ring, are useful for inhibiting lipid kinases including p110 alpha and other isoforms of PI3K, and for treating disorders such as cancer mediated by lipid kinases. Methods of using compounds of Formula I for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such disorders in mammalian cells, or associated pathological conditions, are disclosed.

  方程式I中的苯并噁唑啉化合物，包括立体异构体、几何异构体、互变异构体、溶剂合物、代谢物及其药用可接受盐，其中：Z1为CR1或N；Z2为CR2或N；Z3为CR3或N；Z4为CR4或N；B为与苯并噁唑啉环融合的吡唑基、咪唑基或三唑基环，用于抑制脂质激酶包括p110 alpha和PI3K的其他同系物，并用于治疗由脂质激酶介导的癌症等疾病。公开了使用方程式I中的化合物在哺乳动物细胞中进行体外、体内和体内诊断、预防或治疗此类疾病或相关病理条件的方法。
• Benzoxepins as intermediates to 5HT.sub.3 antagonists
  申请人：Rorer Pharmaceutical Corporation

  公开号：US04924010A1

  公开（公告）日：1990-05-08

  Certain specific substituted 9-N-(1-azabicycolo-[2.2.2.]octan-3-yl)carboxamido-2,3,4,5-tetrahydro-1-ben zoxepins and their valuable use as 5-HT.sub.3 antagonists having CNS and gastric prokinetic activity and void of any significant D.sub.2 receptor binding properties are disclosed. Methods for their preparation also are described.

  本发明涉及特定的取代9-N-(1-氮杂双环[2.2.2]辛烷-3-基)羧酰胺基-2,3,4,5-四氢-1-苯并氧杂芳烃及其作为5-HT.sub.3拮抗剂的有价值的应用，具有中枢神经系统和胃动力学活性，并且不具有任何显著的D.sub.2受体结合性质。同时还描述了制备它们的方法。
• Quinuclidyl benzoxepins as 5-HT.sub.3 antagonists
  申请人：Rorer Pharmaceutical Corporation

  公开号：US04857517A1

  公开（公告）日：1989-08-15

  Certain specific substituted 9-N-(1-azabicyclo-[2.2.2.]octan-3-yl)carboxamido-2,3,4,5-tetrahydro-1-benz oxepins and their valuable use as 5-HT.sub.3 antagonists having CNS and gastric prokinetic acticity and void of any significant D.sub.2 receptor binding properties are disclosed. Methods for their preparation also are described.

  本发明公开了某些特定的取代的9-N-(1-氮杂双环[2.2.2]辛烷-3-基)羧酰胺基-2,3,4,5-四氢-1-苯并氧杂芷醇和它们作为5-HT.sub.3拮抗剂的有价值的用途，具有中枢神经系统和胃动力学作用，并且没有任何显著的D.sub.2受体结合特性。同时还描述了它们的制备方法。
• Certain benzoxepins and their pharmaceutical compositions and methods
  申请人：Rorer Pharmaceutical Corporation

  公开号：US04859683A1

  公开（公告）日：1989-08-22

  Certain specific substituted 9-N-(1-azabicyclo[3.3.1.]nonan-4-yl)carboxamido-2,3,4,5-tetrahydro-1-benzo xepins and their valuable use as 5-HT.sub.3 antagonists having CNS and gastric prokinetic activity and void of any significant D.sub.2 receptor binding properties are disclosed. Methods for their preparation also are described.

  本发明公开了某些特定的取代的9-N-(1-氮杂双环[3.3.1.]壬烷-4-基)羧酰胺基-2,3,4,5-四氢-1-苯并环己烯及其作为5-HT.sub.3拮抗剂的有价值用途，具有中枢神经系统和胃动力作用，并且没有任何显著的D.sub.2受体结合特性。同时还描述了它们的制备方法。