7-chloro-5-cyclopropyl-9-methyl-10-(4-nitrobenzyl)-5,10-dihydro-4,5,6,10-tetraaza-dibenzo[a,d]cyclohepten-11-one

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 7-chloro-5-cyclopropyl-9-methyl-10-(4-nitrobenzyl)-5,10-dihydro-4,5,6,10-tetraaza-dibenzo[a,d]cyclohepten-11-one
• 英文别名: 5-Chloro-2-cyclopropyl-7-methyl-9-[(4-nitrophenyl)methyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one；5-chloro-2-cyclopropyl-7-methyl-9-[(4-nitrophenyl)methyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• 化学式: C₂₂H₁₈ClN₅O₃
• 分子量: 435.87
• InChiKey: SMWQZUNYYXHGQY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  31
• 可旋转键数：
  3
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  95.2
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  1-(氯甲基)-4-硝基苯 、 2-chloro-11-cyclopropyl-6H-dipyrido<3,2-b:2',3'-e><1,4>diazepine-6-one 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以76%的产率得到7-chloro-5-cyclopropyl-9-methyl-10-(4-nitrobenzyl)-5,10-dihydro-4,5,6,10-tetraaza-dibenzo[a,d]cyclohepten-11-one
  参考文献：
  名称：

  Crystal and Molecular Structure Analysis of Novel Bioactive Heterocyclic Compound: 7-Chloro-5-cyclopropyl-9-methyl-10-(4-nitro-benzyl)-5,10-Dihydro-4,5,6,10-Tetraaza-dibenzo [a,d] Cyclohepten-11-one

  摘要：

  The title compound 7-chloro-5-cyclopropyl-9-methyl-10-(4-nitro-benzyl)-5,10-dihydro-4,5,6,10-tetraaza-dibenzo [a,d] cyclohepten-11-one was synthesized and characterized spectroscopically and finally confirmed by X-ray diffraction study. The title compound crystallizes in the monoclinic space group P21/c with cell parameters a=11.644(8) , b=14.826(1) , c=15.919(8) , =90, =130.377(4),=90, V=2093.5(2) 3, and Z=4. The NO2 group in the ring is almost in the same plane of the nitrobenzyl ring. The structure exhibits neither inter nor intra molecular hydrogen bonding.

  DOI：

  10.1080/15421400802406406

文献信息

• Crystal and Molecular Structure Analysis of Novel Bioactive Heterocyclic Compound: 7-Chloro-5-cyclopropyl-9-methyl-10-(4-nitro-benzyl)-5,10-Dihydro-4,5,6,10-Tetraaza-dibenzo [a,d] Cyclohepten-11-one
  作者：N. R. Thimmegowda、G. Sarala、C. S. Ananda Kumar、D. S. Prasanna、S. Chandrappa、H. Raju、M. A. Sridhar、J. Shashidhara Prasad、K. S. Rangappa

  DOI：10.1080/15421400802406406

  日期：2008.10.27

  The title compound 7-chloro-5-cyclopropyl-9-methyl-10-(4-nitro-benzyl)-5,10-dihydro-4,5,6,10-tetraaza-dibenzo [a,d] cyclohepten-11-one was synthesized and characterized spectroscopically and finally confirmed by X-ray diffraction study. The title compound crystallizes in the monoclinic space group P21/c with cell parameters a=11.644(8) , b=14.826(1) , c=15.919(8) , =90, =130.377(4),=90, V=2093.5(2) 3, and Z=4. The NO2 group in the ring is almost in the same plane of the nitrobenzyl ring. The structure exhibits neither inter nor intra molecular hydrogen bonding.