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Substance Name: 1H-Azepine, hexahydro-1-((4-((1-(3-oxo-3-phenylpropyl)-1H-benzimidazol-2-yl)methyl)-1-piperazinyl)acetyl)-, (Z)-2-butenedioate (1:2)
RN: 60960-04-5
InChIKey: IBXMQRVVNIAPAW-LVEZLNDCSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C29-H37-N5-O2.2C4-H4-O4

Molecular Weight

  • 719.7875
 
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Names and Synonyms

  • 1H-Azepine, hexahydro-1-((4-((1-(3-oxo-3-phenylpropyl)-1H-benzimidazol-2-yl)methyl)-1-piperazinyl)acetyl)-, (Z)-2-butenedioate (1:2)

Registry Numbers

CAS Registry Number

  • 60960-04-5

System Generated Number

  • 0060960045

Molecular Formulas

Molecular Formula

  • C29-H37-N5-O2.2C4-H4-O4

Molecular Formula Fragments

  • C29-H37-N5-O2
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C29H37N5O2.2C4H4O4/c35-27(24-10-4-3-5-11-24)14-17-34-26-13-7-6-12-25(26)30-28(34)22-31-18-20-32(21-19-31)23-29(36)33-15-8-1-2-9-16-33;2*5-3(6)1-2-4(7)8/h3-7,10-13H,1-2,8-9,14-23H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+

InChIKey

IBXMQRVVNIAPAW-LVEZLNDCSA-N

Smiles

c1ccc(cc1)C(=O)CCn2c(nc3c2cccc3)CN4CCN(CC4)CC(=O)N5CCCCCC5.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 2gm/kg (2000mg/kg)   United States Patent Document. Vol. #4072682,