N-(3-imidazol-1-ylpropyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide , CAS No.690641-03-3

CAS: 690641-03-3 Cat. No.: N951524 Peso molecular: 363.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C2=C(O1)C(=O)C3=CC=CC=C3C2=O)C(=O)NCCCN4C=CN=C4
• IUPAC Name: N-(3-imidazol-1-ylpropyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide
• InChIKey: YIRWPEPEHAEFKN-UHFFFAOYSA-N
• INCHI: 1S/C20H17N3O4/c1-12-15(20(26)22-7-4-9-23-10-8-21-11-23)16-17(24)13-5-2-3-6-14(13)18(25)19(16)27-12/h2-3,5-6,8,10-11H,4,7,9H2,1H3,(H,22,26)
• Peso molecular: 363.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Naphthofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Naphthofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthofurans
• Alternative Parents: Naphthalenes Furan-3-carboxylic acid and derivatives Aryl ketones N-substituted imidazoles Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthofuran - Naphthalene - Furoic acid or derivatives - Furan-3-carboxylic acid or derivatives - Aryl ketone - N-substituted imidazole - Benzenoid - Azole - Furan - Imidazole - Heteroaromatic compound - Carboxamide group - Ketone - Secondary carboxylic acid amide - Oxacycle - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aldehyde - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as naphthofurans. These are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
• 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

Propiedades químicas y físicas

• Peso molecular: 363.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 363.122 Da
• Monoisotopic Mass: 363.122 Da
• Topological Polar Surface Area: 94.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 610.000
• 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