N-[(4-fluorophenyl)methyl]-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)acetamide hydrochloride

• ChemBase ID: 37828
• Molecular Formular: C19H22ClFN2O2
• Molecular Mass: 364.8415832
• Monoisotopic Mass: 364.13538385
• SMILES: c1(ccc2c(c1)CNCCO2)CN(Cc1ccc(cc1)F)C(=O)C.Cl
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)C)Cc1ccc2c(c1)CNCCO2.Cl
• InChI: InChI=1S/C19H21FN2O2.ClH/c1-14(23)22(12-15-2-5-18(20)6-3-15)13-16-4-7-19-17(10-16)11-21-8-9-24-19;/h2-7,10,21H,8-9,11-13H2,1H3;1H
• InChIKey: CBRIMEDSDKXMRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)acetamide hydrochloride
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)acetamide hydrochloride
• Synonyms: N-(4-Fluorobenzyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD12028339
• PubChem SID: 161001135
• PubChem CID: 46737027

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7162188
• LogD (pH = 7.4): 0.8572846
• Log P: 2.2378645
• Molar Refractivity: 91.4431 cm^3
• Polarizability: 35.137196 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false