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

• ChemBase ID: 185995
• Molecular Formular: C16H15BrN2O3
• Molecular Mass: 363.2059
• Monoisotopic Mass: 362.02660435
• SMILES: n12c([C@@H]3CN(C(=O)c4oc(cc4)Br)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Brc1ccc(o1)C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C16H15BrN2O3/c17-14-5-4-13(22-14)16(21)18-7-10-6-11(9-18)12-2-1-3-15(20)19(12)8-10/h1-5,10-11H,6-9H2
• InChIKey: VNMCQZBGWMGQJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241905
• PubChem CID: 1747899

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.71361786
• LogD (pH = 7.4): 0.71361786
• Log P: 0.71361786
• Molar Refractivity: 86.9604 cm^3
• Polarizability: 31.823011 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