1-{decahydropyrrolo[3,4-b]azepin-1-yl}-2-(2-methoxyphenyl)ethan-1-one hydrochloride

• ChemBase ID: 62531
• Molecular Formular: C17H25ClN2O2
• Molecular Mass: 324.8456
• Monoisotopic Mass: 324.16045573
• SMILES: N1(C(=O)Cc2c(OC)cccc2)C2C(CNC2)CCCC1.Cl
• Canonical SMILES: COc1ccccc1CC(=O)N1CCCCC2C1CNC2.Cl
• InChI: InChI=1S/C17H24N2O2.ClH/c1-21-16-8-3-2-6-13(16)10-17(20)19-9-5-4-7-14-11-18-12-15(14)19;/h2-3,6,8,14-15,18H,4-5,7,9-12H2,1H3;1H
• InChIKey: KILLETAYBMYPRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{decahydropyrrolo[3,4-b]azepin-1-yl}-2-(2-methoxyphenyl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-(2-methoxyphenyl)-1-{octahydro-2H-pyrrolo[3,4-b]azepin-1-yl}ethanone hydrochloride
• Synonyms: 2-(2-Methoxy-phenyl)-1-(octahydro-pyrrolo[3,4-b]-azepin-1-yl)-ethanone hydrochloride

Database IDs

• MDL Number: MFCD21605999
• PubChem SID: 162028270
• PubChem CID: 71298748

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6627368
• LogD (pH = 7.4): -1.315945
• Log P: 1.5724589
• Molar Refractivity: 82.6222 cm^3
• Polarizability: 32.53572 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false