(1S,9R)-11-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one hydrochloride

• ChemBase ID: 228065
• Molecular Formular: C19H21ClN6O
• Molecular Mass: 384.86264
• Monoisotopic Mass: 384.146537
• SMILES: c1(n(nnn1)c1ccccc1)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1.Cl
• Canonical SMILES: O=c1cccc2n1C[C@H]1CN(C[C@@H]2C1)Cc1nnnn1c1ccccc1.Cl
• InChI: InChI=1S/C19H20N6O.ClH/c26-19-8-4-7-17-15-9-14(11-24(17)19)10-23(12-15)13-18-20-21-22-25(18)16-5-2-1-3-6-16;/h1-8,14-15H,9-13H2;1H
• InChIKey: GXVGGNXVEPKAJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride
• IUPAC Traditional name: (1S,9R)-11-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride

Database IDs

• PubChem SID: 164283975
• PubChem CID: 71755182

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.59994555
• LogD (pH = 7.4): 0.78396267
• Log P: 0.93825823
• Molar Refractivity: 103.0975 cm^3
• Polarizability: 37.821026 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds