3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylic acid , CAS No.109650-67-1

CAS: 109650-67-1 Cat. No.: P1017374 Molecular Weight: 256.31 PubChem CID: 25342175

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCC2=C(N=C(N2CC1)C3=CC=CC=C3)C(=O)O
• IUPAC Name: 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylic acid
• InChIKey: UOFZDTQOLKIQKV-UHFFFAOYSA-N
• INCHI: 1S/C15H16N2O2/c18-15(19)13-12-9-5-2-6-10-17(12)14(16-13)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,18,19)
• Isomeric SMILES: C1CCC2=C(N=C(N2CC1)C3=CC=CC=C3)C(=O)O
• PubChem CID: 25342175
• Molecular Weight: 256.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: Carbonylimidazoles Azepines N-substituted imidazoles Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylimidazole - Azepine - Imidazole-4-carbonyl group - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Heteroaromatic compound - Vinylogous amide - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
• 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: 256.300 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 256.121 Da
• Monoisotopic Mass: 256.121 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 328.000
• 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