7-benzoyl-4,5-dihydro-1,4-benzoxazepin-3(2H)-one , CAS No.524036-95-1

CAS: 524036-95-1 Cat. No.: B1340857 PubChem CID: 668656

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1C2=C(C=CC(=C2)C(=O)C3=CC=CC=C3)OCC(=O)N1
• IUPAC Name: 7-benzoyl-4,5-dihydro-1,4-benzoxazepin-3-one
• InChIKey: OMIAELUTBHIIHL-UHFFFAOYSA-N
• INCHI: 1S/C16H13NO3/c18-15-10-20-14-7-6-12(8-13(14)9-17-15)16(19)11-4-2-1-3-5-11/h1-8H,9-10H2,(H,17,18)
• Isómeros SMILES: C1C2=C(C=CC(=C2)C(=O)C3=CC=CC=C3)OCC(=O)N1
• PubChem CID: 668656

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Aryl-phenylketones Benzoxazepines Benzoyl derivatives Alkyl aryl ethers Secondary carboxylic acid amides Lactams Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Benzoxazepine - Benzoyl - Aryl ketone - Alkyl aryl ether - Carboxamide group - Secondary carboxylic acid amide - Lactam - Ketone - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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: 267.280 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 267.09 Da
• Monoisotopic Mass: 267.09 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 376.000
• 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