7-{[(3-fluorophenyl)methoxy]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine hydrochloride

• ChemBase ID: 55803
• Molecular Formular: C17H19ClFNO2
• Molecular Mass: 323.7896632
• Monoisotopic Mass: 323.10883475
• SMILES: c1(ccc2c(c1)CNCCO2)COCc1cccc(c1)F.Cl
• Canonical SMILES: Fc1cccc(c1)COCc1ccc2c(c1)CNCCO2.Cl
• InChI: InChI=1S/C17H18FNO2.ClH/c18-16-3-1-2-13(9-16)11-20-12-14-4-5-17-15(8-14)10-19-6-7-21-17;/h1-5,8-9,19H,6-7,10-12H2;1H
• InChIKey: JTRVBQPHXMHQLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[(3-fluorophenyl)methoxy]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine hydrochloride
• IUPAC Traditional name: 7-{[(3-fluorophenyl)methoxy]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine hydrochloride
• Synonyms: 7-{[(3-Fluorobenzyl)oxy]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine hydrochloride

Database IDs

• MDL Number: MFCD19103443
• PubChem SID: 162060566
• PubChem CID: 56773773

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -8.429645E-4
• LogD (pH = 7.4): 1.5800196
• Log P: 2.9453502
• Molar Refractivity: 80.1963 cm^3
• Polarizability: 30.930922 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false