7-(3,5-dimethoxybenzyl)-3-(4-fluorobenzyl)-5-methoxy-9-((triisopropylsilyl)oxy)-6,7-dihydro-8H-pyrrolo[3,4-g]quinolin-8-one | 1142860-36-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 7-(3,5-dimethoxybenzyl)-3-(4-fluorobenzyl)-5-methoxy-9-((triisopropylsilyl)oxy)-6,7-dihydro-8H-pyrrolo[3,4-g]quinolin-8-one
• CAS: 1142860-36-3
• 化学式: C₃₇H₄₅FN₂O₅Si
• 分子量: 644.859
• InChiKey: BDKYMHKEJSHWOG-UHFFFAOYSA-N

物化性质

• 沸点：
  742.7±60.0 °C(predicted)
• 密度：
  1.150±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  8.7
• 重原子数：
  46.0
• 可旋转键数：
  12.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  70.12
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  7-(3,5-dimethoxybenzyl)-3-(4-fluorobenzyl)-5-methoxy-9-((triisopropylsilyl)oxy)-6,7-dihydro-8H-pyrrolo[3,4-g]quinolin-8-one 在 水 、 三氟乙酸 作用下， 以 四氢呋喃 为溶剂， 生成 3-[(4-Fluorophenyl)methyl]-9-hydroxy-5-methoxy-6,7-dihydropyrrolo[3,4-g]quinolin-8-one
  参考文献：
  名称：

  Tricyclic HIV integrase inhibitors: VI. SAR studies of ‘benzyl flipped’ C3-substituted pyrroloquinolines

  摘要：

  A series of C3 halobenzyl-substituted tricyclic HIV integrase inhibitors was prepared. Improvement in cell-based inhibitor potency was observed in comparison to previously disclosed tricyclic pyrroloquinolines carrying the 'halobenzyl tail' at the lactam nitrogen. Animal PK for several of the C3-substituted inhibitors was examined, with a dihaloaryl analog achieving good balance in protein-shifted EC50 and t(1/2) in animal PK studies. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.12.079
• 作为产物：
  描述：

  、 碘甲烷 在 sodium hydride 作用下， 生成 7-(3,5-dimethoxybenzyl)-3-(4-fluorobenzyl)-5-methoxy-9-((triisopropylsilyl)oxy)-6,7-dihydro-8H-pyrrolo[3,4-g]quinolin-8-one
  参考文献：
  名称：

  Tricyclic HIV integrase inhibitors: VI. SAR studies of ‘benzyl flipped’ C3-substituted pyrroloquinolines

  摘要：

  A series of C3 halobenzyl-substituted tricyclic HIV integrase inhibitors was prepared. Improvement in cell-based inhibitor potency was observed in comparison to previously disclosed tricyclic pyrroloquinolines carrying the 'halobenzyl tail' at the lactam nitrogen. Animal PK for several of the C3-substituted inhibitors was examined, with a dihaloaryl analog achieving good balance in protein-shifted EC50 and t(1/2) in animal PK studies. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.12.079