N-[7-[(3-chloro-2-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide | 915409-39-1

• 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: N-[7-[(3-chloro-2-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
• CAS: 915409-39-1
• 化学式: C₂₈H₂₅ClFN₃O₅S
• 分子量: 570.041
• InChiKey: CUCZHVCKSHUFPT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  39
• 可旋转键数：
  8
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  97.4
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  N-[7-[(3-chloro-2-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide 在 三乙基硅烷 、 三氟乙酸 作用下， 生成 N-(7-(3-chloro-2-fluorobenzyl)-9-hydroxy-8-oxo-7,8-dihydro-6H-pyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfonamide
  参考文献：
  名称：

  Tricyclic HIV integrase inhibitors V. SAR studies on the benzyl moiety

  摘要：

  SAR studies on the para-fluorobenzyl moiety of tricyclic HIV integrase inhibitors are discussed and lead compounds with potency and PK properties comparable to raltegravir were identified. (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.02.092
• 作为产物：
  描述：

  1-(溴甲基)-3-氯-2-氟苯 、 C₂₁H₂₁N₃O₅S 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 N-[7-[(3-chloro-2-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
  参考文献：
  名称：

  Tricyclic HIV integrase inhibitors V. SAR studies on the benzyl moiety

  摘要：

  SAR studies on the para-fluorobenzyl moiety of tricyclic HIV integrase inhibitors are discussed and lead compounds with potency and PK properties comparable to raltegravir were identified. (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.02.092

文献信息

• Integrase inhibitor compounds
  申请人：Cai R. Zhenhong

  公开号：US20070072831A1

  公开（公告）日：2007-03-29

  Tricyclic compounds, protected intermediates thereof, and methods for inhibition of HIV-integrase are disclosed.

  三环化合物、其受保护的中间体以及用于抑制HIV整合酶的方法被披露。
• Tricyclic HIV integrase inhibitors V. SAR studies on the benzyl moiety
  作者：Haolun Jin、Sammy Metobo、Salman Jabri、Michael Mish、Rachael Lansdown、Xiaowu Chen、Manuel Tsiang、Matthew Wright、Choung U. Kim

  DOI：10.1016/j.bmcl.2009.02.092

  日期：2009.4

  SAR studies on the para-fluorobenzyl moiety of tricyclic HIV integrase inhibitors are discussed and lead compounds with potency and PK properties comparable to raltegravir were identified. (c) 2009 Elsevier Ltd. All rights reserved.