Bibn 140 , CAS No.145301-79-7

CAS: 145301-79-7 Cat. No.: B1247703 Molecular Weight: 532.7

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCCC(C)(C)C(=O)N(CC)CCCC1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=CC=CC=C42
• IUPAC Name: N-ethyl-2,2-dimethyl-N-[3-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]propyl]pentanamide
• InChIKey: LOAZWNRCWBWKAC-UHFFFAOYSA-N
• INCHI: 1S/C32H44N4O3/c1-5-19-32(3,4)31(39)35(6-2)20-11-12-24-17-21-34(22-18-24)23-29(37)36-27-15-9-7-13-25(27)30(38)33-26-14-8-10-16-28(26)36/h7-10,13-16,24H,5-6,11-12,17-23H2,1-4H3,(H,33,38)
• Molecular Weight: 532.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodiazepines
      • Subclass Dibenzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodiazepines
• Subclass: Dibenzodiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzodiazepines
• Alternative Parents: 1,4-benzodiazepines Alpha amino acids and derivatives 1,4-diazepines Piperidines N-acyl amines Benzenoids Vinylogous amides Tertiary carboxylic acid amides Trialkylamines Secondary carboxylic acid amides Lactams Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzodiazepine - 1,4-benzodiazepine - Alpha-amino acid or derivatives - Para-diazepine - N-acyl-amine - Piperidine - Benzenoid - Tertiary carboxylic acid amide - Vinylogous amide - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Carbonyl group - Organooxygen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzodiazepines. These are compounds containing a dibenzodiazepine moiety, which consists of two benzene connected by diazepine ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 532.700 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 532.341 Da
• Monoisotopic Mass: 532.341 Da
• Topological Polar Surface Area: 73.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 837.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1