(Z)-benzo[b]oxepin-2(5H)-one | 264149-30-6

• 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: (Z)-benzo[b]oxepin-2(5H)-one
• 英文别名: 5H-benzo[b]oxepin-2-one；5H-1-benzoxepin-2-one
• CAS: 264149-30-6
• 化学式: C₁₀H₈O₂
• 分子量: 160.172
• InChiKey: PHJHBIIFKCXPPB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 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：

  (Z)-benzo[b]oxepin-2(5H)-one 在 Celite copper(I) trifluoromethanesulfonate benzene 、 (Ph2P)C6H4CHNCH(iPr)CONHCH(CH2Ph)CONHnBu 、 4 A molecular sieve 、 sodium acetate 、 pyridinium chlorochromate 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 反应 9.0h， 生成 3-benzoyl-4-methyl-4,5-dihydro-3H-benzo[b]oxepin-2-one
  参考文献：
  名称：

  二烷基锌试剂对不饱和呋喃酮和吡喃酮的高对映选择性Cu催化共轭加成反应：制备空气稳定且具有催化活性的Cu肽复合物。

  摘要：

  DOI：

  10.1002/anie.200501251
• 作为产物：
  描述：

  2-烯丙基酚 在 RuCl2(1,3-dimesityl-imidazolidin-2-yl)(PCy3)(=CHPh) 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 26.0h， 生成 (Z)-benzo[b]oxepin-2(5H)-one
  参考文献：
  名称：

  Ruthenium Carbene Complexes with N,N‘-Bis(mesityl)imidazol-2-ylidene Ligands:  RCM Catalysts of Extended Scope

  摘要：

  The ruthenium carbene complexes 3a,b bearing imidazol-2-ylidene ligands constitute excellent precatalysts for ring-closing metathesis (RCM) reactions allowing the formation of tri- and tetrasubstituted cycloalkenes. They also apply to annulations that are beyond the scope of the standard Grubbs carbene 1 as well as to ring-closing reactions of acrylic acid derivatives even if the resulting alpha,beta-unsaturated lactones (or lactams) are tri- or tetrasubstituted. The reactivity of 3a was found to be highly dependent on the reaction medium: particularly high reaction rates are observed in toluene, although this solvent also leads to an increased tendency of the catalyst to isomerize the double bonds of the substrates.

  DOI：

  10.1021/jo9918504

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。
• New 1-Methoxy-2-Phenyl Ethenes Useful for the Preparation of 5-Carboxaldehyde-2-3-Dihydrobenzoxepines
  申请人：Saleh Twana

  公开号：US20070219381A1

  公开（公告）日：2007-09-20

  The present invention relates to the compounds of general formula (I) wherein R, R 1 , R 2 are as defined in claim 1. Compounds of formula (I) are particularly useful for preparing 3,3-dimethyl-5-formyl-2,3-dihydrobenzoxepines derivatives.

  本发明涉及一般式（I）的化合物，其中R，R1，R2如权利要求书所定义。公式（I）的化合物特别适用于制备3,3-二甲基-5-甲醛基-2,3-二氢苯并呋喃衍生物。
• Tricyclic derivatives of substituted pyrrole acids as analgesic and anti-inflammatory agents
  申请人：Merck & Co., Inc.

  公开号：EP0068460A1

  公开（公告）日：1983-01-05

  Compounds having the structural formula: are disclosed wherein there are 0-4 R groups and R is e.g. hydrogen, lower alkyl, halo-loweralkyl, hydroxy, lower alkoxy, halo, lower alkylthio or lower alkylsulfinyl; R1 is e.g. hydrogen or lower alkyl; Z is (a) -(CH2)o-n, n being 0-10; (b) -CO(CH2)1-n-; (c) -(CH2)1-n-CO-; or (d) R2 is e.g. hydrogen or lower alkyl; R3 is hydrogen, lower alkyl, hydroxy, loveralkoxy or halo; and X-Y is e.g. -O-CH2- or -S-CH2-. Those compounds have been prepared via hydrolysis of a precursor or decarboxylation of a precursor-diacid. These tricyclic compounds are found to have high analgesic and anti-inflammatory activities but low ulcerogenic side effects.

  公开了结构式如下的化合物 的化合物，其中 有 0-4 个 R 基团 R是氢、低级烷基、卤代低级烷基、羟基、低级烷氧基、卤代、低级烷硫基或低级烷基亚磺酰基； R1 是氢或低级烷基； (a) -(CH2)o-n, n 为 0-10； (b) -CO(CH2)1-n-； (c) -(CH2)1-n-CO-；或 (d) R2 是氢或低级烷基； R3 是氢、低级烷基、羟基、烷氧基或卤代烃；以及 X-Y 是-O-CH2-或-S-CH2-。 这些化合物是通过前体的水解或前体二元酸的脱羧反应制备的。这些三环化合物具有较高的镇痛和消炎活性，但对溃疡的副作用较小。
• Derivatives of benzoquinonyl-phenyl alkanoic acid amide
  申请人：SUNTORY LIMITED

  公开号：EP0240233A1

  公开（公告）日：1987-10-07

  A derivative of benzoquinonylphenyl alkanoic acid amide having the formula wherein X represents an oxygen atom, sulfur atom, or methylated nitrogen atom, Me represents methyl, and n is 2 or 3. This derivative is effective as a cerebral insufficiency improver.

  苯醌基苯基烷酸酰胺的衍生物，其式如下 其中 X 代表氧原子、硫原子或甲基化氮原子，Me 代表甲基，n 为 2 或 3。这种衍生物可有效改善脑供血不足。