2-Bromomethyl-7-chloro-5-ethyl-9-methyl-5,10-dihydro-4,5,6,10-tetraaza-dibenzo[a,d]cyclohepten-11-one | 676123-74-3

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 2-Bromomethyl-7-chloro-5-ethyl-9-methyl-5,10-dihydro-4,5,6,10-tetraaza-dibenzo[a,d]cyclohepten-11-one
• 英文别名: 13-(Bromomethyl)-5-chloro-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one；13-(bromomethyl)-5-chloro-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• CAS: 676123-74-3
• 化学式: C₁₅H₁₄BrClN₄O
• 分子量: 381.659
• InChiKey: AJTDDDOXZQLRDZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  22
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  58.1
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4,6-二甲基-2-巯基嘧啶 、 2-Bromomethyl-7-chloro-5-ethyl-9-methyl-5,10-dihydro-4,5,6,10-tetraaza-dibenzo[a,d]cyclohepten-11-one 在 caesium carbonate 作用下， 以 四氢呋喃 、 乙腈 为溶剂， 生成 8-Heteroarylthiomethyldipyridodiazepinone deriv. 14
  参考文献：
  名称：

  Novel nevirapine-like inhibitors with improved activity against NNRTI-resistant HIV: 8-heteroarylthiomethyldipyridodiazepinone derivatives

  摘要：

  A series of 8-heteroarylthiomethyidipyridodiazepinone derivatives were prepared and evaluated for their antiviral profile against wild type virus and the important K103N/Y181C mutant as an indicator for broad activity. 2,6-Dimethylpyridine derivative 16 was found to have a good pharmacokinetic profile in spite of poor metabolic stability in rat liver microsomes. (C) 2003 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2003.11.049
• 作为产物：
  描述：

  2-chloro-5,11-dihydro-11-ethyl-4-methyl-8-vinyl-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one 在 四溴化碳 、 臭氧 、 三苯基膦 作用下， 以 甲醇 、 氯仿 为溶剂， 生成 2-Bromomethyl-7-chloro-5-ethyl-9-methyl-5,10-dihydro-4,5,6,10-tetraaza-dibenzo[a,d]cyclohepten-11-one
  参考文献：
  名称：

  Novel nevirapine-like inhibitors with improved activity against NNRTI-resistant HIV: 8-heteroarylthiomethyldipyridodiazepinone derivatives

  摘要：

  A series of 8-heteroarylthiomethyidipyridodiazepinone derivatives were prepared and evaluated for their antiviral profile against wild type virus and the important K103N/Y181C mutant as an indicator for broad activity. 2,6-Dimethylpyridine derivative 16 was found to have a good pharmacokinetic profile in spite of poor metabolic stability in rat liver microsomes. (C) 2003 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2003.11.049