1-(4-Fluorobenzoyl)-9b-phenyl-2,3-dihydroimidazo[2,1-a]isoindol-5-one , CAS No.327979-63-5

CAS: 327979-63-5 Cat. No.: F1002467 Molecular Weight: 372.4 PubChem CID: 5189681

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(C2(N1C(=O)C3=CC=CC=C32)C4=CC=CC=C4)C(=O)C5=CC=C(C=C5)F
• IUPAC Name: 1-(4-fluorobenzoyl)-9b-phenyl-2,3-dihydroimidazo[2,1-a]isoindol-5-one
• InChIKey: CCNNNCNYEOXXMF-UHFFFAOYSA-N
• INCHI: 1S/C23H17FN2O2/c24-18-12-10-16(11-13-18)21(27)25-14-15-26-22(28)19-8-4-5-9-20(19)23(25,26)17-6-2-1-3-7-17/h1-13H,14-15H2
• Isomeric SMILES: C1CN(C2(N1C(=O)C3=CC=CC=C32)C4=CC=CC=C4)C(=O)C5=CC=C(C=C5)F
• PubChem CID: 5189681
• Molecular Weight: 372.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Imidazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylimidazolidines
• Alternative Parents: Isoindolones 4-halobenzoic acids and derivatives Isoindoles Benzamides Benzoyl derivatives Fluorobenzenes Aryl fluorides Tertiary carboxylic acid amides Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylimidazolidine - Isoindolone - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Isoindole or derivatives - Benzamide - Isoindole - Benzoic acid or derivatives - Isoindoline - Benzoyl - Halobenzene - Fluorobenzene - Aryl fluoride - Benzenoid - Monocyclic benzene moiety - Aryl halide - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Carboxylic acid derivative - Azacycle - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylimidazolidines. These are polycyclic compounds containing an imidazoline substituted by a phenyl group.
• 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: 372.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 372.127 Da
• Monoisotopic Mass: 372.127 Da
• Topological Polar Surface Area: 40.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 626.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1