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

• ChemBase ID: 192984
• Molecular Formular: C23H22N2O3
• Molecular Mass: 374.43238
• Monoisotopic Mass: 374.16304257
• SMILES: c1(C(=O)N2C[C@H]3c4n(c(=O)ccc4)C[C@@H](C2)C3)cc(oc1C)c1ccccc1
• Canonical SMILES: Cc1oc(cc1C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)c1ccccc1
• InChI: InChI=1S/C23H22N2O3/c1-15-19(11-21(28-15)17-6-3-2-4-7-17)23(27)24-12-16-10-18(14-24)20-8-5-9-22(26)25(20)13-16/h2-9,11,16,18H,10,12-14H2,1H3
• InChIKey: ROMRZCLBMNAWCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248894
• PubChem CID: 1792419

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0912952
• LogD (pH = 7.4): 2.0912964
• Log P: 2.0912964
• Molar Refractivity: 109.8415 cm^3
• Polarizability: 41.542194 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds