(1S,9S)-11-(5-methylfuran-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 188928
• Molecular Formular: C17H18N2O3
• Molecular Mass: 298.33642
• Monoisotopic Mass: 298.13174245
• SMILES: n12c([C@@H]3CN(C(=O)c4cc(oc4)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1occ(c1)C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C17H18N2O3/c1-11-5-14(10-22-11)17(21)18-7-12-6-13(9-18)15-3-2-4-16(20)19(15)8-12/h2-5,10,12-13H,6-9H2,1H3/t12-,13-/m0/s1
• InChIKey: AAPGFGKPIMLKPU-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-(5-methylfuran-3-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-(5-methylfuran-3-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164244838
• PubChem CID: 904683

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5240689
• LogD (pH = 7.4): 0.52406996
• Log P: 0.52406996
• Molar Refractivity: 84.8278 cm^3
• Polarizability: 30.621601 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