6-fluoro-3-propyl-4-(2,2,2-trifluoroethoxy)-1H-quinolin-2-one | 777096-86-3

• 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: 6-fluoro-3-propyl-4-(2,2,2-trifluoroethoxy)-1H-quinolin-2-one
• CAS: 777096-86-3
• 化学式: C₁₄H₁₃F₄NO₂
• 分子量: 303.256
• InChiKey: UUQBKJGUAJVEBI-UHFFFAOYSA-N

物化性质

• 沸点：
  421.4±45.0 °C(Predicted)
• 密度：
  1.33±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  38.3
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  叔丁基二甲基氯硅烷 、 6-fluoro-3-propyl-4-(2,2,2-trifluoroethoxy)-1H-quinolin-2-one 在 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 Tert-butyl-[6-fluoro-3-propyl-4-(2,2,2-trifluoroethoxy)quinolin-2-yl]oxy-dimethylsilane
  参考文献：
  名称：

  Design of Non-nucleoside Inhibitors of HIV-1 Reverse Transcriptase with Improved Drug Resistance Properties. 2.

  摘要：

  HIV-1 nonnucleoside reverse transcriptase inhibitors (NNRTIs) are part of the combination therapy currently used to treat HIV infection. The features of a new NNRTI drug for HIV treatment must include selective potent activity against both wild-type virus as well as against mutant virus that have been selected by use of current antiretroviral treatment regimens. Based on analogy with known HIV-1 NNRTI inhibitors and modeling studies utilizing the X-ray crystal structure of inhibitors bound in the HIV-1 RT, a series of substituted 2-quinolones was synthesized and evaluated as HIV-1 inhibitors.

  DOI：

  10.1021/jm040072r
• 作为产物：
  描述：

  丙基丙二酸二乙酯 在 sodium hydride 作用下， 以 二苯醚 、 N,N-二甲基甲酰胺 为溶剂， 生成 6-fluoro-3-propyl-4-(2,2,2-trifluoroethoxy)-1H-quinolin-2-one
  参考文献：
  名称：

  Design of Non-nucleoside Inhibitors of HIV-1 Reverse Transcriptase with Improved Drug Resistance Properties. 2.

  摘要：

  HIV-1 nonnucleoside reverse transcriptase inhibitors (NNRTIs) are part of the combination therapy currently used to treat HIV infection. The features of a new NNRTI drug for HIV treatment must include selective potent activity against both wild-type virus as well as against mutant virus that have been selected by use of current antiretroviral treatment regimens. Based on analogy with known HIV-1 NNRTI inhibitors and modeling studies utilizing the X-ray crystal structure of inhibitors bound in the HIV-1 RT, a series of substituted 2-quinolones was synthesized and evaluated as HIV-1 inhibitors.

  DOI：

  10.1021/jm040072r