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

• ChemBase ID: 228160
• Molecular Formular: C19H19FN6O
• Molecular Mass: 366.3921632
• Monoisotopic Mass: 366.16043748
• SMILES: c1(n(nnn1)c1ccc(cc1)F)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: Fc1ccc(cc1)n1nnnc1CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H19FN6O/c20-15-4-6-16(7-5-15)26-18(21-22-23-26)12-24-9-13-8-14(11-24)17-2-1-3-19(27)25(17)10-13/h1-7,13-14H,8-12H2
• InChIKey: MXGKWXINMZWZLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164284070
• PubChem CID: 71755276

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.32603106
• LogD (pH = 7.4): 0.96330905
• Log P: 1.0809602
• Molar Refractivity: 103.3139 cm^3
• Polarizability: 37.50037 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds