2-(2-acetamino-5-methoxyphenyl)benzo[de]isoquinoline-1,3-dione | 1332524-10-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: 2-(2-acetamino-5-methoxyphenyl)benzo[de]isoquinoline-1,3-dione
• 英文别名: N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methoxyphenyl]acetamide
• CAS: 1332524-10-3
• 化学式: C₂₁H₁₆N₂O₄
• 分子量: 360.369
• InChiKey: CHWICGNCKNNIGD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  27
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  75.7
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-(2-acetamino-5-methoxyphenyl)benzo[de]isoquinoline-1,3-dione 在 盐酸 、 溶剂黄146 作用下， 以 水 为溶剂， 反应 4.0h， 以85%的产率得到10-甲氧基-7H-苯并咪唑并[2,1-a]苯并[去]异喹啉-7-酮
  参考文献：
  名称：

  One-step synthesis, characterization and X-ray analysis of benzo[de]benzo[4,5]imidazo[2,1-a]isoquinolin-7-ones

  摘要：

  Two isomeric compounds of methoxy substituted benzo[de]benzo[4,5]imidazo[2,1-a] -isoquinolin-7-one were obtained from the one-step ring closure reaction of 2-(2-acetamino-5-methoxyphenyl)benzo[de]isoquinoline-1,3-dione under acidic condition. Their structures were characterized by using HRMS, NMR spectra analyses together with single crystal X-ray diffraction. Compound 2 crystallizes in the monoclinic P2 (1)/n space group with the crystal cell parameters a = 8.3311(11) angstrom, b = 7.6646(10) angstrom, c = 21.201(2) angstrom, alpha = 90.00 degrees, beta = 95.7380(10)degrees, gamma = 90.00 degrees, V = 1347.0(3) angstrom(3) and Z = 4. Compound 3 crystallizes in the monoclinic space group P2 (1)/c with the crystal cell parameters a = 3.8270(3) angstrom, b = 15.8361(14) angstrom, c = 28.559(3) angstrom, alpha = 90.00 degrees, beta = 94.1090(10)degrees, gamma = 90.00 degrees, V = 1726.4(3) angstrom(3) and Z = 4. X-ray results indicated that it exist non-classically intermolecular interactions in the molecules of the two compounds. The substitution position of methoxy group has no obvious influence on the whole molecular planarity, but results in great different formation modes of their intermolecular interactions and structural stabilization. (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2012.05.044

文献信息

• One-step synthesis, characterization and X-ray analysis of benzo[de]benzo[4,5]imidazo[2,1-a]isoquinolin-7-ones
  作者：Lihua Lu、Liang He

  DOI：10.1016/j.molstruc.2012.05.044

  日期：2012.10

  Two isomeric compounds of methoxy substituted benzo[de]benzo[4,5]imidazo[2,1-a] -isoquinolin-7-one were obtained from the one-step ring closure reaction of 2-(2-acetamino-5-methoxyphenyl)benzo[de]isoquinoline-1,3-dione under acidic condition. Their structures were characterized by using HRMS, NMR spectra analyses together with single crystal X-ray diffraction. Compound 2 crystallizes in the monoclinic P2 (1)/n space group with the crystal cell parameters a = 8.3311(11) angstrom, b = 7.6646(10) angstrom, c = 21.201(2) angstrom, alpha = 90.00 degrees, beta = 95.7380(10)degrees, gamma = 90.00 degrees, V = 1347.0(3) angstrom(3) and Z = 4. Compound 3 crystallizes in the monoclinic space group P2 (1)/c with the crystal cell parameters a = 3.8270(3) angstrom, b = 15.8361(14) angstrom, c = 28.559(3) angstrom, alpha = 90.00 degrees, beta = 94.1090(10)degrees, gamma = 90.00 degrees, V = 1726.4(3) angstrom(3) and Z = 4. X-ray results indicated that it exist non-classically intermolecular interactions in the molecules of the two compounds. The substitution position of methoxy group has no obvious influence on the whole molecular planarity, but results in great different formation modes of their intermolecular interactions and structural stabilization. (C) 2012 Elsevier B.V. All rights reserved.