(1S,9R)-11-(4,6-dimethyl-2-oxo-2H-pyran-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 194713
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: c1(C(=O)N2C[C@H]3c4n(c(=O)ccc4)C[C@@H](C2)C3)c(oc(=O)cc1C)C
• Canonical SMILES: O=c1cc(C)c(c(o1)C)C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H20N2O4/c1-11-6-17(23)25-12(2)18(11)19(24)20-8-13-7-14(10-20)15-4-3-5-16(22)21(15)9-13/h3-6,13-14H,7-10H2,1-2H3
• InChIKey: XIHARTMDURTZRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250623
• PubChem CID: 906902

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.17881562
• LogD (pH = 7.4): 0.17993051
• Log P: 0.17994474
• Molar Refractivity: 96.0463 cm^3
• Polarizability: 35.05599 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds