(1S,9R)-11-(3-bromo-2-oxo-2H-pyran-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 194765
• Molecular Formular: C17H15BrN2O4
• Molecular Mass: 391.216
• Monoisotopic Mass: 390.02151897
• SMILES: n12c([C@@H]3CN(C(=O)c4cc(c(=O)oc4)Br)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(c1coc(=O)c(c1)Br)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C17H15BrN2O4/c18-13-5-12(9-24-17(13)23)16(22)19-6-10-4-11(8-19)14-2-1-3-15(21)20(14)7-10/h1-3,5,9-11H,4,6-8H2/t10?,11-/m0/s1
• InChIKey: DAVUMKPSYSHVRG-DTIOYNMSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250675
• PubChem CID: 1415400

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5596817
• LogD (pH = 7.4): 0.5600003
• Log P: 0.56000435
• Molar Refractivity: 93.5545 cm^3
• Polarizability: 34.211155 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