(2S)-2-{[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]methyl}morpholine

• ChemBase ID: 128124
• Molecular Formular: C14H18FNO2
• Molecular Mass: 251.2966232
• Monoisotopic Mass: 251.13215704
• SMILES: C1Cc2c(ccc(c2C1)F)OC[C@@H]1CNCCO1
• Canonical SMILES: Fc1ccc(c2c1CCC2)OC[C@@H]1CNCCO1
• InChI: InChI=1S/C14H18FNO2/c15-13-4-5-14(12-3-1-2-11(12)13)18-9-10-8-16-6-7-17-10/h4-5,10,16H,1-3,6-9H2/t10-/m0/s1
• InChIKey: HTODIQZHVCHVGM-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]methyl}morpholine
• IUPAC Traditional name: lubazodone
• Synonyms: Lubazodone

Database IDs

• CAS Number: 161178-07-0
• PubChem SID: 162222438
• PubChem CID: 157919
• Unique Ingredient Identifier: 850TB2B172
• Wikipedia Title: Lubazodone

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14422627
• LogD (pH = 7.4): 1.5851637
• Log P: 2.4428253
• Molar Refractivity: 67.0879 cm^3
• Polarizability: 26.018436 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled