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

• ChemBase ID: 207073
• Molecular Formular: C18H17FN2O2
• Molecular Mass: 312.3381832
• Monoisotopic Mass: 312.12740601
• SMILES: n12c([C@@H]3CN(C(=O)c4c(F)cccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Fc1ccccc1C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C18H17FN2O2/c19-15-5-2-1-4-14(15)18(23)20-9-12-8-13(11-20)16-6-3-7-17(22)21(16)10-12/h1-7,12-13H,8-11H2
• InChIKey: WUKSHEBWAYSRQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262983
• PubChem CID: 1777955

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3269644
• LogD (pH = 7.4): 1.3269651
• Log P: 1.3269651
• Molar Refractivity: 87.3811 cm^3
• Polarizability: 31.644516 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers
• Classification: Derivatives & analogs of Natural Compounds