(4R,9aS)-4-(3,4,5-Trifluorophenyl)hexahydropyrido[2,1-c][1,4]oxazin-6(1H)-one , CAS No.937816-17-6

CAS: 937816-17-6 Cat. No.: R1294445 PubChem CID: 44124045

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CC2COCC(N2C(=O)C1)C3=CC(=C(C(=C3)F)F)F
• IUPAC Name: (4R,9aS)-4-(3,4,5-trifluorophenyl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-6-one
• InChIKey: OAOYQXITIDWHKG-CABZTGNLSA-N
• INCHI: 1S/C14H14F3NO2/c15-10-4-8(5-11(16)14(10)17)12-7-20-6-9-2-1-3-13(19)18(9)12/h4-5,9,12H,1-3,6-7H2/t9-,12-/m0/s1
• Isomeric SMILES: C1C[C@H]2COC[C@H](N2C(=O)C1)C3=CC(=C(C(=C3)F)F)F
• Alternate CAS: 937816-17-6
• PubChem CID: 44124045

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Piperidinones Fluorobenzenes Delta lactams Hydropyridines Aryl fluorides Tertiary carboxylic acid amides Tertiary amines Amino acids and derivatives Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylmorpholine - Delta-lactam - Piperidinone - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Piperidine - Hydropyridine - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary amine - Lactam - Oxacycle - Carboxylic acid derivative - Azacycle - Dialkyl ether - Ether - Organic oxygen compound - Organic nitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a 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: 285.260 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 285.098 Da
• Monoisotopic Mass: 285.098 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 369.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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