(1R,9S)-11-[(3,4-dichlorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one hydrochloride

• ChemBase ID: 188499
• Molecular Formular: C18H19Cl3N2O
• Molecular Mass: 385.71526
• Monoisotopic Mass: 384.05629628
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)Cc2cc(c(cc2)Cl)Cl)cccc1=O.Cl
• Canonical SMILES: Clc1cc(ccc1Cl)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1.Cl
• InChI: InChI=1S/C18H18Cl2N2O.ClH/c19-15-5-4-12(7-16(15)20)8-21-9-13-6-14(11-21)17-2-1-3-18(23)22(17)10-13;/h1-5,7,13-14H,6,8-11H2;1H
• InChIKey: MDHMETIRMLQASO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-11-[(3,4-dichlorophenyl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride
• IUPAC Traditional name: (1R,9S)-11-[(3,4-dichlorophenyl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride

Database IDs

• PubChem SID: 164244409
• PubChem CID: 52993604

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9197228
• LogD (pH = 7.4): 2.6043057
• Log P: 3.0357568
• Molar Refractivity: 96.4452 cm^3
• Polarizability: 36.257835 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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