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

• ChemBase ID: 218592
• Molecular Formular: C20H17BrN2O3
• Molecular Mass: 413.26458
• Monoisotopic Mass: 412.04225441
• SMILES: n12c([C@@H]3CN(C(=O)c4oc5c(c4)cc(cc5)Br)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Brc1ccc2c(c1)cc(o2)C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H17BrN2O3/c21-15-4-5-17-13(7-15)8-18(26-17)20(25)22-9-12-6-14(11-22)16-2-1-3-19(24)23(16)10-12/h1-5,7-8,12,14H,6,9-11H2
• InChIKey: WCNWARYSICKKGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274502
• PubChem CID: 16408546

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0321403
• LogD (pH = 7.4): 2.0321403
• Log P: 2.0321403
• Molar Refractivity: 103.5061 cm^3
• Polarizability: 39.099983 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds