(9R)-11-(2-methylprop-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 189910
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: n12c(C3CN(C(=O)C(=C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(=C)C(=O)N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C15H18N2O2/c1-10(2)15(19)16-7-11-6-12(9-16)13-4-3-5-14(18)17(13)8-11/h3-5,11-12H,1,6-9H2,2H3
• InChIKey: IQIHVBWEZDWFGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245820
• PubChem CID: 904951

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.48052585
• LogD (pH = 7.4): 0.48191443
• Log P: 0.48193216
• Molar Refractivity: 75.499 cm^3
• Polarizability: 27.865856 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds