DeacetaMide Linezolid PhthaliMide - ≥95% , CAS No.168828-89-5

CAS: 168828-89-5 Cat. No.: D727223 Molecular Weight: 425.42 PubChem CID: 12973056

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COCCN1C2=C(C=C(C=C2)N3CC(OC3=O)CN4C(=O)C5=CC=CC=C5C4=O)F
• IUPAC Name: 2-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione
• InChIKey: FKZUTWSVQLXKQE-OAHLLOKOSA-N
• INCHI: 1S/C22H20FN3O5/c23-18-11-14(5-6-19(18)24-7-9-30-10-8-24)25-12-15(31-22(25)29)13-26-20(27)16-3-1-2-4-17(16)21(26)28/h1-6,11,15H,7-10,12-13H2/t15-/m1/s1
• Isomeric SMILES: C1COCCN1C2=C(C=C(C=C2)N3C[C@@H](OC3=O)CN4C(=O)C5=CC=CC=C5C4=O)F
• PubChem CID: 12973056
• Molecular Weight: 425.42

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: Phthalimides Isoindoles Aniline and substituted anilines Dialkylarylamines Fluorobenzenes Oxazolidinones Aryl fluorides N-substituted carboxylic acid imides Carbamate esters Oxacyclic compounds Azacyclic compounds Dialkyl ethers Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylmorpholine - Phthalimide - Isoindolone - Isoindoline - Isoindole - Isoindole or derivatives - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Halobenzene - Fluorobenzene - Benzenoid - Carboxylic acid imide, n-substituted - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Oxazolidinone - Carboxylic acid imide - Carbamic acid ester - Oxazolidine - Tertiary amine - Amino acid or derivatives - Carboxylic acid derivative - Oxacycle - Dialkyl ether - Ether - Azacycle - 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: 425.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 425.139 Da
• Monoisotopic Mass: 425.139 Da
• Topological Polar Surface Area: 79.400 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 706.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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