3-(2-chloro-6-fluorobenzyl)-4-hydroxy-1-(3-morpholinopropyl)-2(1H)-pyridinone , CAS No.477860-52-9

CAS: 477860-52-9 Cat. No.: C956956 Molecular Weight: 380.85 PubChem CID: 54682628

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1CCCN2C=CC(=C(C2=O)CC3=C(C=CC=C3Cl)F)O
• IUPAC Name: 3-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxy-1-(3-morpholin-4-ylpropyl)pyridin-2-one
• InChIKey: NEHOGKXGYWUECI-UHFFFAOYSA-N
• INCHI: 1S/C19H22ClFN2O3/c20-16-3-1-4-17(21)14(16)13-15-18(24)5-8-23(19(15)25)7-2-6-22-9-11-26-12-10-22/h1,3-5,8,24H,2,6-7,9-13H2
• Isomeric SMILES: C1COCCN1CCCN2C=CC(=C(C2=O)CC3=C(C=CC=C3Cl)F)O
• PubChem CID: 54682628
• Molecular Weight: 380.85

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Hydropyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Hydropyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinones
• Alternative Parents: Chlorobenzenes Dihydropyridines Hydroxypyridines Fluorobenzenes Aryl chlorides Aryl fluorides Morpholines Vinylogous acids Heteroaromatic compounds Trialkylamines Lactams Oxacyclic compounds Azacyclic compounds Dialkyl ethers Organochlorides Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydroxypyridine - Chlorobenzene - Dihydropyridine - Fluorobenzene - Halobenzene - Pyridinone - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Morpholine - Oxazinane - Heteroaromatic compound - Vinylogous acid - Tertiary amine - Lactam - Tertiary aliphatic amine - Dialkyl ether - Oxacycle - Ether - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organofluoride - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinones. These are compounds containing a pyridine ring, which bears a ketone.
• 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: 380.800 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 380.13 Da
• Monoisotopic Mass: 380.13 Da
• Topological Polar Surface Area: 53.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 563.000
• 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