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

• ChemBase ID: 193987
• Molecular Formular: C16H16N2O3
• Molecular Mass: 284.30984
• Monoisotopic Mass: 284.11609238
• SMILES: n12c([C@@H]3CN(C(=O)c4occc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(c1ccco1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C16H16N2O3/c19-15-5-1-3-13-12-7-11(9-18(13)15)8-17(10-12)16(20)14-4-2-6-21-14/h1-6,11-12H,7-10H2
• InChIKey: PXQKZODPLQMBLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249897
• PubChem CID: 806269

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.24450971
• LogD (pH = 7.4): 0.24450976
• Log P: 0.24450976
• Molar Refractivity: 79.5556 cm^3
• Polarizability: 28.864883 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds