5,11-dihydro-8-{2-{(2,3-dihydro-1,3-dimethyl-2-oxo-1H-indol-4-yl)oxy}ethyl}-11-ethyl-5-methyl-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one | 697800-79-6

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 5,11-dihydro-8-{2-{(2,3-dihydro-1,3-dimethyl-2-oxo-1H-indol-4-yl)oxy}ethyl}-11-ethyl-5-methyl-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one
• 英文别名: 6H-Dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one, 8-[2-[(2,3-dihydro-1,3-dimethyl-2-oxo-1H-indol-4-yl)oxy]ethyl]-11-ethyl-5,11-dihydro-5-methyl-；13-[2-[(1,3-dimethyl-2-oxo-3H-indol-4-yl)oxy]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• CAS: 697800-79-6
• 化学式: C₂₆H₂₇N₅O₃
• 分子量: 457.532
• InChiKey: IPZBAWJXHQXJKW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  34
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  78.9
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  5,11-dihydro-8-{2-{(2,3-dihydro-2-oxo-1H-indol-4-yl)oxy}ethyl}-11-ethyl-5-methyl-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one 在 caesium carbonate 、 碘甲烷 作用下， 以 DMF (N,N-dimethyl-formamide) 为溶剂， 反应 0.5h， 以25%的产率得到5,11-dihydro-8-{2-{(2,3-dihydro-1,3-dimethyl-2-oxo-1H-indol-4-yl)oxy}ethyl}-11-ethyl-5-methyl-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one
  参考文献：
  名称：

  Non-nucleoside reverse transcriptase inhibitors

  摘要：

  化合物的化学式表示为I： 其中R1为H、卤素、(C1-4)烷基、O(C1-4)烷基和卤代烷基；R2为H或(C1-4)烷基；R3为H或(C1-4)烷基；R4为(C1-4)烷基、(C1-4)烷基(C3-7)环烷基或(C3-7)环烷基；Q为融合的带有一个到两个来自O和N的杂原子的饱和的含有5个或6个成员的苯基杂环，所述Q可以选择地用羟基或(C1-4)烷基取代，而(C1-4)烷基可以选择地用吡啶-N-氧化物或C(O)OR取代，其中R为H或(C1-4)烷基；或其盐。这些化合物对HIV的野生型、单突变体和双突变体菌株具有抑制活性。

  公开号：

  US20040106791A1

文献信息

• NON-NUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITORS
  申请人：BOEHRINGER INGELHEIM (CANADA) LTD.

  公开号：EP1554276A1

  公开（公告）日：2005-07-20
• US7105510B2
  申请人：——

  公开号：US7105510B2

  公开（公告）日：2006-09-12
• [EN] NON-NUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITORS<br/>[FR] INHIBITEURS NON NUCLEOSIDIQUES DE LA TRANSCRIPTASE INVERSE
  申请人：BOEHRINGER INGELHEIM CA LTD

  公开号：WO2004085437A1

  公开（公告）日：2004-10-07

  Compounds represented by formula (I): wherein R1 is H, halogen, (C1-4) alkyl, O(C1-4) alkyl, and haloalkyl; R2 is H or (C1-4)alkyl; R3 is H or (C1-4) alkyl; R4 is (C1.4)alkyl, (C1-4)alkyl(C3.7) cycloalkyl, or (C3_7) cycloalkyl; and Q is a fused phenyl-5 or 6-membered saturated heterocycle having one to two heteroatoms selected from O and N, said Q being optionally substituted with hydroxy, or (C1.4) alkyl which in turn maybe optionally substituted with pyridinyl-N­oxide or C(O) OR wherein R is H or (C1-4) alkyl; or a salt thereof. The compounds have inhibitory activity against Wild Type, and single and double mutants strains, of HIV.