(9R)-11-[(1E)-3-(4-bromophenyl)-3-oxoprop-1-en-1-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 187753
• Molecular Formular: C20H19BrN2O2
• Molecular Mass: 399.28106
• Monoisotopic Mass: 398.06298986
• SMILES: n12c(C3CN(/C=C/C(=O)c4ccc(cc4)Br)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Brc1ccc(cc1)C(=O)/C=C/N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H19BrN2O2/c21-17-6-4-15(5-7-17)19(24)8-9-22-11-14-10-16(13-22)18-2-1-3-20(25)23(18)12-14/h1-9,14,16H,10-13H2/b9-8+
• InChIKey: GERFSKUJBUUGKO-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9R)-11-[(1E)-3-(4-bromophenyl)-3-oxoprop-1-en-1-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (9R)-11-[(1E)-3-(4-bromophenyl)-3-oxoprop-1-en-1-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164243663
• PubChem CID: 16396890

CALCULATED PROPERTIES

• Acid pKa: 17.334116
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9370402
• LogD (pH = 7.4): 2.5399964
• Log P: 2.5569987
• Molar Refractivity: 104.6707 cm^3
• Polarizability: 38.331154 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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