3-[2-(6H-indolo[2,3-b]quinoxalin-6-yl)ethyl]-1,3-benzoxazol-2(3H)-one , CAS No.638136-19-3

CAS: 638136-19-3 Cat. No.: H934333 Molecular Weight: 380.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C3=NC4=CC=CC=C4N=C3N2CCN5C6=CC=CC=C6OC5=O
• IUPAC Name: 3-(2-indolo[3,2-b]quinoxalin-6-ylethyl)-1,3-benzoxazol-2-one
• InChIKey: RRLBWNBOGSIOSL-UHFFFAOYSA-N
• INCHI: 1S/C23H16N4O2/c28-23-27(19-11-5-6-12-20(19)29-23)14-13-26-18-10-4-1-7-15(18)21-22(26)25-17-9-3-2-8-16(17)24-21/h1-12H,13-14H2
• Molecular Weight: 380.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoxalines
• Alternative Parents: Benzoxazolones N-alkylindoles Pyrrolopyrazines Indoles Substituted pyrroles Pyrazines Benzenoids Oxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazolone - N-alkylindole - Quinoxaline - Benzoxazole - Indole - Indole or derivatives - Pyrrolopyrazine - Benzenoid - Substituted pyrrole - Pyrazine - Azole - Heteroaromatic compound - Pyrrole - Oxazole - Oxacycle - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine 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: 380.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 380.127 Da
• Monoisotopic Mass: 380.127 Da
• Topological Polar Surface Area: 60.300 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 630.000
• 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