Tert-butyl 4-[1-ethyl-6,8-difluoro-3-[(2-fluoro-5-nitrophenyl)carbamoyl]-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carboxylate | 1432044-71-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: Tert-butyl 4-[1-ethyl-6,8-difluoro-3-[(2-fluoro-5-nitrophenyl)carbamoyl]-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carboxylate
• 英文别名: tert-butyl 4-[1-ethyl-6,8-difluoro-3-[(2-fluoro-5-nitrophenyl)carbamoyl]-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carboxylate
• CAS: 1432044-71-7
• 化学式: C₂₈H₃₀F₃N₅O₆
• 分子量: 589.571
• InChiKey: MRPFGARYIUWGMM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  42
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  128
• 氢给体数：
  1
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  Tert-butyl 4-[1-ethyl-6,8-difluoro-3-[(2-fluoro-5-nitrophenyl)carbamoyl]-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carboxylate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 以96.23%的产率得到1-ethyl-6,8-difluoro-N-(2-fluoro-5-nitrophenyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxamide
  参考文献：
  名称：

  Synthesis, cytotoxicity and topoisomerase II inhibitory activity of lomefloxacin derivatives

  摘要：

  A novel series of amide derivatives of lomefloxacin were synthesized and evaluated for their topoisomerase I and II inhibitory activity as well as cytotoxicity against a panel of five human cancer cell lines. Of the compounds prepared compounds 9d and 9g exhibited strong inhibition against topoisomerase II at 100 p,M. In addition, docking studies were performed to predict the inhibition mode. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.03.037
• 作为产物：
  描述：

  盐酸洛美沙星 在 4-二甲氨基吡啶 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 三乙胺 、 sodium hydroxide 作用下， 以 四氢呋喃 、 二氯甲烷 、 水 为溶剂， 反应 1.0h， 生成 Tert-butyl 4-[1-ethyl-6,8-difluoro-3-[(2-fluoro-5-nitrophenyl)carbamoyl]-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carboxylate
  参考文献：
  名称：

  Synthesis, cytotoxicity and topoisomerase II inhibitory activity of lomefloxacin derivatives

  摘要：

  A novel series of amide derivatives of lomefloxacin were synthesized and evaluated for their topoisomerase I and II inhibitory activity as well as cytotoxicity against a panel of five human cancer cell lines. Of the compounds prepared compounds 9d and 9g exhibited strong inhibition against topoisomerase II at 100 p,M. In addition, docking studies were performed to predict the inhibition mode. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.03.037

文献信息

• Synthesis, cytotoxicity and topoisomerase II inhibitory activity of lomefloxacin derivatives
  作者：You Zhou、Xiaoli Xu、Yuan Sun、Huaping Wang、Haopeng Sun、Qidong You

  DOI：10.1016/j.bmcl.2013.03.037

  日期：2013.5

  A novel series of amide derivatives of lomefloxacin were synthesized and evaluated for their topoisomerase I and II inhibitory activity as well as cytotoxicity against a panel of five human cancer cell lines. Of the compounds prepared compounds 9d and 9g exhibited strong inhibition against topoisomerase II at 100 p,M. In addition, docking studies were performed to predict the inhibition mode. (C) 2013 Elsevier Ltd. All rights reserved.