N-(4-bromo-3-methylphenyl)-3-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}propanamide

• ChemBase ID: 195820
• Molecular Formular: C22H25BrN4O3
• Molecular Mass: 473.3629
• Monoisotopic Mass: 472.11100268
• SMILES: n12c([C@@H]3CN(C(=O)NCCC(=O)Nc4cc(c(cc4)Br)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)Br)CCNC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H25BrN4O3/c1-14-9-17(5-6-18(14)23)25-20(28)7-8-24-22(30)26-11-15-10-16(13-26)19-3-2-4-21(29)27(19)12-15/h2-6,9,15-16H,7-8,10-13H2,1H3,(H,24,30)(H,25,28)
• InChIKey: FKWVBLKJTDBXFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-3-methylphenyl)-3-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}propanamide
• IUPAC Traditional name: N-(4-bromo-3-methylphenyl)-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]propanamide

Database IDs

• PubChem SID: 164251730
• PubChem CID: 1799465

CALCULATED PROPERTIES

• Acid pKa: 13.955165
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6516907
• LogD (pH = 7.4): 1.6516911
• Log P: 1.6516912
• Molar Refractivity: 121.7929 cm^3
• Polarizability: 44.620792 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds