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

• ChemBase ID: 192747
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: c1(C(=O)N2C[C@H]3c4n(c(=O)ccc4)C[C@@H](C2)C3)cc(oc1C)C(C)(C)C
• Canonical SMILES: Cc1oc(cc1C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C(C)(C)C
• InChI: InChI=1S/C21H26N2O3/c1-13-16(9-18(26-13)21(2,3)4)20(25)22-10-14-8-15(12-22)17-6-5-7-19(24)23(17)11-14/h5-7,9,14-15H,8,10-12H2,1-4H3
• InChIKey: HAMFYELBMVQLCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248657
• PubChem CID: 1784488

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9891249
• LogD (pH = 7.4): 1.9891273
• Log P: 1.9891274
• Molar Refractivity: 103.3712 cm^3
• Polarizability: 37.89046 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