(+)-7-bromo-1,3-dihydro-3-hydroxymethyl-1-methyl-5-(2'-pyridyl)-2H-1,4-benzodiazepin-2-one | 380430-30-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: (+)-7-bromo-1,3-dihydro-3-hydroxymethyl-1-methyl-5-(2'-pyridyl)-2H-1,4-benzodiazepin-2-one
• CAS: 380430-30-8
• 化学式: C₁₆H₁₄BrN₃O₂
• 分子量: 360.21
• InChiKey: AFIYFWWQEHAVFY-ZDUSSCGKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.02
• 重原子数：
  22.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  65.79
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  (+)-7-bromo-1,3-dihydro-3-hydroxymethyl-1-methyl-5-(2'-pyridyl)-2H-1,4-benzodiazepin-2-one 、 zinc(II) chloride dihydrate 以 乙醇 为溶剂， 以30%的产率得到dichloro-[(+)-7-bromo-1,3-dihydro-3-hydroxymethyl-1-methyl-5-(2'-pyridyl)-2H-1,4-benzodiazepin-2-one-N,N,O]zinc(II) dihydrate
  参考文献：
  名称：

  Synthesis, structural characterisation and biological activity of Zn(II) and Pd(II) complexes of 3-substituted 5-(2′-pyridyl)-1,4-benzodiazepin-2-one derivatives

  摘要：

  Zn-II and Pd-II complexes of 7-bromo-1,3-dihydro-3-hydroxymethyl-1-methyl-5-(2'-pyridyl)-2H-1,4-benzodiazepin-2-one ((+)-L1), and 3-acetoxymethyl-7-bromo-1,3-dihydro-1-methyl-5-(2'-pyridyl)-2H-1,4-benzodiazepin-2-one ((+/-)-L2) were prepared and determined by spectroscopic studies (IR and H-1 NMR) and X-ray structure analysis. The influence of the metal coordination on the absolute configuration at the stereogenic centre of the chiral ligands was studied. In ZnL1Cl(2) (1) a distorted trigonal bipyramid was formed in which L1 acts as a tridentate N,N,O-Iigand, while in the case of ZnL2Cl(2) (3), Zn-II is in a distorted tetrahedral environment coordinated by two azomethine nitrogen and two chlorine atoms. Zn-II complexes 1 and 3 are the first zinc complexes of benzodiazepines reported so far. In Pd-II complexes 2 and 4, the expected square-planar coordination was observed. The free ligands and their complexes were evaluated for their in vitro cytostatic activity against the murine L1210/0 and human T-lymphoblast Molt/ C8 and CEM/0 cell lines, as well as for their in vitro-antiviral activity in different assay systems. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0277-5387(02)01251-2

文献信息

• Copper(II)-Promoted Chemical Transformations of 3-Substituted 5-(2′-Pyridyl)-1,4-benzodiazepin-2-one Derivatives. Crystal Structures and Spectroscopic Characterisation of Metal Complexes
  作者：Aleksandar Višnjevac、Ljerka Tušek-Božić、Maja Majerić-Elenkov、Vitomir Šunjić、Biserka Kojić-Prodić

  DOI：10.1002/1099-0682(200109)2001:10<2647::aid-ejic2647>3.0.co;2-d

  日期：2001.9