1H,2H,3H,4H,5H-pyrido[2,3-e][1,4]diazepin-3-one - ≥95% , CAS No.894852-27-8

CAS: 894852-27-8 Cat. No.: H954219 Molecular Weight: 163.180

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C2=C(NCC(=O)N1)N=CC=C2
• IUPAC Name: 1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-3-one
• InChIKey: UEWFRJPQCMSYDP-UHFFFAOYSA-N
• INCHI: 1S/C8H9N3O/c12-7-5-11-8-6(4-10-7)2-1-3-9-8/h1-3H,4-5H2,(H,9,11)(H,10,12)
• Molecular Weight: 163.180

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridodiazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridodiazepines
• Alternative Parents: Alpha amino acids and derivatives Secondary alkylarylamines Pyridines and derivatives Imidolactams Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrido-para-diazepine - Alpha-amino acid or derivatives - Secondary aliphatic/aromatic amine - Pyridine - Imidolactam - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Secondary amine - Azacycle - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridodiazepines. These are heterocyclic compounds containing a pyridine fused to a diazepine ring. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Diazepine is a 7-membered ring consisting of five carbon atoms and two nitrogen centers.
• 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: 163.180 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 163.075 Da
• Monoisotopic Mass: 163.075 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 183.000
• 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