(1R,9S)-11-[(5-bromo-2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one hydrochloride

• ChemBase ID: 187663
• Molecular Formular: C20H24BrClN2O3
• Molecular Mass: 455.77316
• Monoisotopic Mass: 454.06588232
• SMILES: n12c([C@@H]3CN(Cc4c(cc(c(c4)Br)OC)OC)C[C@H](C2)C3)cccc1=O.Cl
• Canonical SMILES: COc1cc(OC)c(cc1CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Br.Cl
• InChI: InChI=1S/C20H23BrN2O3.ClH/c1-25-18-8-19(26-2)16(21)7-15(18)12-22-9-13-6-14(11-22)17-4-3-5-20(24)23(17)10-13;/h3-5,7-8,13-14H,6,9-12H2,1-2H3;1H
• InChIKey: DTXRFHMWFAQCJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-11-[(5-bromo-2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride
• IUPAC Traditional name: (1R,9S)-11-[(5-bromo-2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride

Database IDs

• PubChem SID: 164243573
• PubChem CID: 52993533

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4216734
• LogD (pH = 7.4): 1.9980987
• Log P: 2.2810776
• Molar Refractivity: 107.3848 cm^3
• Polarizability: 40.288364 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds