N-(tert-butyl)-2-methyl-4-oxo-3,4,5,6-tetrahydro-2H-2,6-methanobenzo[g][1,3]oxazocine-5-carboxamide , CAS No.473704-92-6

CAS: 473704-92-6 Cat. No.: N959033 Molecular Weight: 302.370

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC12CC(C(C(=O)N1)C(=O)NC(C)(C)C)C3=CC=CC=C3O2
• IUPAC Name: N-tert-butyl-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
• InChIKey: GDQYQXBBTHPLFM-UHFFFAOYSA-N
• INCHI: 1S/C17H22N2O3/c1-16(2,3)18-14(20)13-11-9-17(4,19-15(13)21)22-12-8-6-5-7-10(11)12/h5-8,11,13H,9H2,1-4H3,(H,18,20)(H,19,21)
• Molecular Weight: 302.370

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzopyrans
• Alternative Parents: Piperidinecarboxamides Piperidinones Delta lactams Benzenoids 1,3-dicarbonyl compounds Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzopyran - 3-piperidinecarboxamide - Piperidinecarboxamide - Delta-lactam - Piperidinone - Piperidine - 1,3-dicarbonyl compound - Benzenoid - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Oxacycle - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
• 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: 302.370 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 302.163 Da
• Monoisotopic Mass: 302.163 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 485.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1