1-(adamantan-1-yl)azepan-2-one

• ChemBase ID: 58509
• Molecular Formular: C16H25NO
• Molecular Mass: 247.3758
• Monoisotopic Mass: 247.19361443
• SMILES: N1(CCCCCC1=O)C12CC3CC(C1)CC(C3)C2
• Canonical SMILES: O=C1CCCCCN1C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C16H25NO/c18-15-4-2-1-3-5-17(15)16-9-12-6-13(10-16)8-14(7-12)11-16/h12-14H,1-11H2
• InChIKey: VYCNARIMMGJIMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)azepan-2-one
• IUPAC Traditional name: 1-(adamantan-1-yl)azepan-2-one
• Synonyms: 1-(1-Adamantyl)azepan-2-one

Database IDs

• MDL Number: MFCD01882091
• PubChem SID: 162063272
• PubChem CID: 3694003

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6245947
• LogD (pH = 7.4): 2.6246104
• Log P: 2.6246104
• Molar Refractivity: 71.9734 cm^3
• Polarizability: 28.491276 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false