11-Oxo-5,7,8,9,10,11-hexahydrobenzimidazo[1,2-b]isoquinoline-6-carbonitrile , CAS No.163080-49-7

CAS: 163080-49-7 Cat. No.: O1000988 Peso molecular: 263.290

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CCC2=C(C1)C(=C3NC4=CC=CC=C4N3C2=O)C#N
• IUPAC Name: 11-oxo-7,8,9,10-tetrahydro-5H-benzimidazolo[1,2-b]isoquinoline-6-carbonitrile
• InChIKey: FZCAPZLGWPWEPP-UHFFFAOYSA-N
• INCHI: 1S/C16H13N3O/c17-9-12-10-5-1-2-6-11(10)16(20)19-14-8-4-3-7-13(14)18-15(12)19/h3-4,7-8,18H,1-2,5-6H2
• Peso molecular: 263.290

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Imidazo[1,2-a]pyridines Benzimidazoles Pyridinones N-substituted imidazoles Benzenoids Heteroaromatic compounds Lactams Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Benzimidazole - Imidazo[1,2-a]pyridine - Pyridinone - N-substituted imidazole - Pyridine - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Lactam - Nitrile - Carbonitrile - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
• 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: 263.290 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 263.106 Da
• Monoisotopic Mass: 263.106 Da
• Topological Polar Surface Area: 56.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 592.000
• 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