Ethyl 8-methoxy-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepine-4-carboxylate , CAS No.912366-83-7

CAS: 912366-83-7 Cat. No.: E1005649 Molecular Weight: 263.290

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1CC2=C(C=C(C=C2)OC)NC(=O)C1
• IUPAC Name: ethyl 8-methoxy-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-4-carboxylate
• InChIKey: QGOCPRFZNXRLAC-UHFFFAOYSA-N
• INCHI: 1S/C14H17NO4/c1-3-19-14(17)10-6-9-4-5-11(18-2)8-12(9)15-13(16)7-10/h4-5,8,10H,3,6-7H2,1-2H3,(H,15,16)
• Molecular Weight: 263.290

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzazepines
• Alternative Parents: Anisoles Azepines Alkyl aryl ethers Secondary carboxylic acid amides Lactams Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzazepine - Anisole - Phenol ether - Alkyl aryl ether - Azepine - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid ester - Lactam - Azacycle - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).
• 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: 263.290 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 263.116 Da
• Monoisotopic Mass: 263.116 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 344.000
• 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