7-chloro-5-cyclopropyl-9-methyl-10-[2-nitro-4-(trifluoromethyl)phenyl]-5,10-dihydro-4,5,6,10-tetraaza-dibenzo[a,d]cyclohepten-11-one | 943724-85-4

• 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-[2-nitro-4-(trifluoromethyl)phenyl]-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-[2-nitro-4-(trifluoromethyl)phenyl]-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-[2-nitro-4-(trifluoromethyl)phenyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• CAS: 943724-85-4
• 化学式: C₂₂H₁₅ClF₃N₅O₃
• 分子量: 489.841
• InChiKey: ARKXFGWUWXDCHQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  34
• 可旋转键数：
  2
• 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：
  9

反应信息

• 作为产物：
  描述：

  4-氯-3-硝基三氟甲苯 、 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， 反应 6.0h， 以82%的产率得到7-chloro-5-cyclopropyl-9-methyl-10-[2-nitro-4-(trifluoromethyl)phenyl]-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 7-Chloro-5-cyclopropyl-9-methyl-10-(2-nitro-4-trifluromethyl-Phenyl)-5,10-dihydro-4,5,6,10-tetraaza-dibenzo [a, d]cyclohepten-11-one

  摘要：

  The compound 7-chloro-5-cyclopropyl-9-methyl-10-(2-nitro-4-trifluromethyl-phenyl)- 5,10-dihydro-4,5,6,10-tetraaza-dibenzo[a,d]cyclohepten-11-one, C22H15N5O3F3Cl, crystallizes in the monoclinic crystal class under the space group P2(1)/c with cell parameters a=16.595(7) angstrom, b=8.775(7) angstrom, c=14.973(1) angstrom, beta=97.465(4), V=2161.9(3) angstrom(3), Z=4. The structure was solved by direct methods using SHELXS-97, and refined using SHELXL-97. The final residual factor is R1=0.0604 for 4116 reflections and 342 parameters. The molecular structure exhibits intramolecular hydrogen bond of the type C-H center dot center dot center dot O.

  DOI：

  10.1080/15421400801914970

文献信息

• Crystal and Molecular Structure Analysis of 7-Chloro-5-cyclopropyl-9-methyl-10-(2-nitro-4-trifluromethyl-Phenyl)-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、S. Chandrappa、S. B. Benaka Prasad、M. A. Sridhar、J. Shashidhara Prasad、K. S. Rangappa

  DOI：10.1080/15421400801914970

  日期：2008.3.20

  The compound 7-chloro-5-cyclopropyl-9-methyl-10-(2-nitro-4-trifluromethyl-phenyl)- 5,10-dihydro-4,5,6,10-tetraaza-dibenzo[a,d]cyclohepten-11-one, C22H15N5O3F3Cl, crystallizes in the monoclinic crystal class under the space group P2(1)/c with cell parameters a=16.595(7) angstrom, b=8.775(7) angstrom, c=14.973(1) angstrom, beta=97.465(4), V=2161.9(3) angstrom(3), Z=4. The structure was solved by direct methods using SHELXS-97, and refined using SHELXL-97. The final residual factor is R1=0.0604 for 4116 reflections and 342 parameters. The molecular structure exhibits intramolecular hydrogen bond of the type C-H center dot center dot center dot O.