7-氯-3,4-二氢-2H-苯并[b]氧杂环庚三烯-5-酮 | 55579-90-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噁庚英
• 中文名称: 7-氯-3,4-二氢-2H-苯并[b]氧杂环庚三烯-5-酮
• 英文名称: 7-chloro-3,4-dihydro-1-benzoxepin-5(2H)-one
• 英文别名: 7-chloro-3,4-dihydrobenzo[b]oxepin-5(2H)-one；7-chloro-3,4-dihydro-1-benzoxepin-5-one；7-Chloro-3,4-dihydro-2H-benzo[b]oxepin-5-one；7-chloro-3,4-dihydro-2H-1-benzoxepin-5-one
• CAS: 55579-90-3
• 化学式: C₁₀H₉ClO₂
• mdl: MFCD01648758
• 分子量: 196.633
• InChiKey: SWNUBBODNFTNPC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2932999099

反应信息

• 作为反应物：
  描述：

  7-氯-3,4-二氢-2H-苯并[b]氧杂环庚三烯-5-酮 在 copper(ll) bromide 作用下， 以 氯仿 、 乙酸乙酯 为溶剂， 反应 1.0h， 以90%的产率得到4-bromo-7-chloro-3,4-dihydrobenzo[b]oxepin-5(2H)-one
  参考文献：
  名称：

  Benzoxepin derivatives: design, synthesis, and pharmacological evaluation with sedative–hypnotic effect

  摘要：

  A series of novel benzoxepin-derived compounds were synthesized and evaluated for their sedative-hypnotic effect using Phenobarbital-induced sleep test in mice. Compound 6 in which the Phenobarbital moiety was incorporated into the benzoxepin nucleus was the most active one. Molecular modeling, including fitting to a 3D-pharmacophore model using Discovery Studio 2.1 programs into optimized benzodiazepine receptor (hypothesis) showed high fit values. The experimental studies for the in vivo sedative-hypnotic effect of compounds 2-6 and 11a-c were consistent with the molecular modeling.A series of novel benzoxepin-derived compounds were synthesized and evaluated for their sedative-hypnotic effect using Phenobarbital-induced sleep test in mice. Compound 6 in which the Phenobarbital moiety was incorporated into the benzoxepin nucleus was the most active one.

  DOI：

  10.1007/s00044-011-9579-3
• 作为产物：
  描述：

  4-(P-氯苯氧基)丁酸 在 PPA 作用下， 以57%的产率得到7-氯-3,4-二氢-2H-苯并[b]氧杂环庚三烯-5-酮
  参考文献：
  名称：

  Khanna, J. M.; Tandon, V. K.; Kar, K., Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1985, vol. 24, p. 71 - 77

  摘要：

  DOI：

文献信息

• [EN] COMPOSITIONS AND METHODS FOR MODULATING FARNESOID X RECEPTORS<br/>[FR] COMPOSITIONS ET PROCÉDÉS POUR MODULER DES RÉCEPTEURS FARNESOÏDE X
  申请人：IRM LLC

  公开号：WO2015069666A1

  公开（公告）日：2015-05-14

  The present invention relates to compounds of Formula I, a stereoisomer, enantiomer, a pharmaceutically acceptable salt or an amino acid conjugate thereof; wherein variables are as defined herein; and their pharmaceutical compositions, which are useful as modulators of the activity of Farnesoid X receptors (FXR).

  本发明涉及公式I的化合物，其立体异构体，对映异构体，药用可接受的盐或其氨基酸结合物；其中变量如本文所定义；以及它们的药物组合物，其作为法尼索酸X受体（FXR）活性调节剂是有用的。
• [EN] BENZOCYCLOHEPTANE AND BENZOXEPINE DERIVATIVES<br/>[FR] DÉRIVÉS DE BENZOCYCLOHEPTANE ET DE BENZOXÉPINE
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2009133052A1

  公开（公告）日：2009-11-05

  The present invention relates to a compound of formula (I), including any stereochemically isomeric form thereof, wherein the substituents are as defined in the specification and the claims; a N-oxide thereof, a pharmaceutically acceptable salt thereof or a solvate thereof; provided that the compound is other than formula (B) or a pharmaceutically acceptable salt thereof. The claimed compounds are useful for the treatment of a disease, the treatment of which is affected, mediated or facilitated by activating the GHS1A-r receptor. The invention also relates to pharmaceutical compositions thereof and processes for the preparation thereof.

  本发明涉及一种具有以下式（I）的化合物，包括其任何立体化学异构体形式，其中取代基如规范和权利要求中所定义；其N-氧化物，其药学上可接受的盐或其溶剂化合物；前提是该化合物不是式（B）或其药学上可接受的盐。所述的化合物用于治疗一种疾病，该疾病的治疗受到激活GHS1A-r受体的影响、调节或促进。本发明还涉及其药物组合物和制备方法。
• Sequential approach to the synthesis of ‘U and Z’ shaped polycyclic heteroarenes
  作者：Hardesh K. Maurya、Sanjay K. Gautam、Ramendra Pratap、Vishnu K. Tandon、Abhinav Kumar、Vikas Bajpai、Brijesh Kumar、Vishnu Ji Ram

  DOI：10.1039/c2ob25173f

  日期：——

  sequential fusion of naphthalene, benzo/naphtho[b]oxepine and thiochromene rings with pyran and pyrimidine ring systems to give ‘U and Z’ shaped structural frameworks is reported. The methodology is based on the synthesis of pyran fused intermediates, 1-methylthio-3-oxo-5,6-dihydro-3H-benzo[f]chromene-2-carbonitrile (3), 4-methylthio-2-oxo-5,6-dihydro-2H-benzo/naphtho[b]pyrano[2,3-d]oxepine-3-carbonitriles (10

  合成三类新的杂芳烃，方法是通过顺序融合 萘，苯并/萘并[ b ]奥西平 和硫代环与 吡喃并报道了嘧啶环系统产生“ U和Z”形的结构框架。该方法是基于综合吡喃 熔融中间体 1-甲硫基-3-氧代-5,6-二氢-3 H-苯并[ f ]亚甲基-2-腈（3），4-甲硫基-2-氧代-5,6-二氢-2 ħ苯并/萘并[ b ]吡喃并[2,3- d ]氧杂-3-腈（10，20）和4-甲硫基2-氧代-2,5-二氢硫代色素[4,3- b ]吡喃-3-腈（15）的反应2-四氢萘酮，苯并/萘并[ b ]氧杂环丁酮-5-酮和硫代色素-4-酮与2-氰基-3,3-二甲基硫代丙烯酸甲酯分别。中间体的进一步的缩合3，10，20和15与导致四环“U”的形成脒状4-氨基-2-芳基-7,8-二氢-5-氧代-5- ħ -萘并[2,1- b ] pyrimido [4,5- d ] pyrans（8）和'Z'形的4-氨基-2-芳基-5-氧代-氧代12
• Synthesis and anti-tubercular activity of conformationally-constrained and bisquinoline analogs of TMC207
  作者：Dimpy Kalia、Anil Kumar K. S.、Gajanand Meena、Kashmir Prasad Sethi、Rohit Sharma、Priyanka Trivedi、Shaheb Raj Khan、Ajay Singh Verma、Shyam Singh、Sandeep Sharma、Kuldeep K. Roy、Ruchir Kant、Manju Yasodha Krishnan、Bhupendra N. Singh、Sudhir Sinha、Vinita Chaturvedi、Anil K. Saxena、Dinesh K. Dikshit

  DOI：10.1039/c5md00131e

  日期：——

  Conformationally-constrained and bisquinoline analogs of TMC207 as antitubercular agents.

  TMC207的构象限制和双喹啉类似物作为抗结核药物。
• Process for Producing Optically Active Alcohol
  申请人：Noyori Ryoji

  公开号：US20070225528A1

  公开（公告）日：2007-09-27

  A ruthenium complex RuCl[(S,S)-Tsdpen](p-cymene) represented by a formula below and a ketone compound are placed in a polar solvent, and the resulting mixture is mixed under pressurized hydrogen to hydrogenate the ketone compound and to thereby produce an optically active alcohol:

  一个由以下公式表示的钌配合物RuCl[(S,S)-Tsdpen](p-cymene)和一个酮化合物被放置在极性溶剂中，然后在加压氢气下混合，以加氢酮化合物并因此产生一个光学活性醇。