2-{[(5S)-3-[3-fluoro-4-(morpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 165432
• Molecular Formular: C22H20FN3O5
• Molecular Mass: 425.4097032
• Monoisotopic Mass: 425.13869898
• SMILES: O1CCN(CC1)c1c(cc(cc1)N1C[C@@H](OC1=O)CN1C(=O)c2c(C1=O)cccc2)F
• Canonical SMILES: O=C1O[C@H](CN1c1ccc(c(c1)F)N1CCOCC1)CN1C(=O)c2c(C1=O)cccc2
• InChI: 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
• InChIKey: FKZUTWSVQLXKQE-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5S)-3-[3-fluoro-4-(morpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{[(5S)-3-[3-fluoro-4-(morpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl}isoindole-1,3-dione
• Synonyms: (S)-N-[[3-[3-Fluoro-4-(4-morpholinyl)phenyl]-2-oxo-5-oxazolidinyl]methyl]phthalimide; (S)-2-[[3-[3-Fluoro-4-(4-morpholinyl)phenyl]-2-oxo-5-oxazolidinyl]methyl]-1H-isoindole-1,3(2H)-dione; 2-[[(5S)-3-[3-fluoro-4-(4-morpholinyl)phenyl]-2-oxo-5-oxazolidinyl]methyl]-1H-Isoindole-1,3(2H)-dione; Deacetamide Linezolid Phthalimide; (S)-2-((3-(3-Fluoro-4-morpholinophenyl)-2-oxooxazolidin-5-yl)methyl)isoindoline-1,3-dione

Database IDs

• CAS Number: 168828-89-5
• MDL Number: MFCD18382488
• PubChem SID: 162259565
• PubChem CID: 12973056

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.360375
• LogD (pH = 7.4): 2.360375
• Log P: 2.360375
• Molar Refractivity: 109.3237 cm^3
• Polarizability: 40.527298 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Off-white Crystals

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - D195610

Linezolid (L466500) intermediate.