N-(4-fluorophenyl)-2-methyl-1-oxa-4-azaspiro[4.6]undecane-4-carboxamide , CAS No.866156-66-3

CAS: 866156-66-3 Cat. No.: N935042 Molecular Weight: 306.370

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1CN(C2(O1)CCCCCC2)C(=O)NC3=CC=C(C=C3)F
• IUPAC Name: N-(4-fluorophenyl)-2-methyl-1-oxa-4-azaspiro[4.6]undecane-4-carboxamide
• InChIKey: LCHUXEFIYYSUQH-UHFFFAOYSA-N
• INCHI: 1S/C17H23FN2O2/c1-13-12-20(17(22-13)10-4-2-3-5-11-17)16(21)19-15-8-6-14(18)7-9-15/h6-9,13H,2-5,10-12H2,1H3,(H,19,21)
• Molecular Weight: 306.370

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azaspirodecane derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azaspirodecane derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azaspirodecane derivatives
• Alternative Parents: N-phenylureas Fluorobenzenes Aryl fluorides Oxazolidines Ureas Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Azaspirodecane - N-phenylurea - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Oxazolidine - Urea - Carbonic acid derivative - Oxacycle - Azacycle - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen 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: 306.370 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 306.174 Da
• Monoisotopic Mass: 306.174 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 388.000
• 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