4-bromo-N-{2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl}benzamide

• ChemBase ID: 193250
• Molecular Formular: C20H19BrCl3N3O2
• Molecular Mass: 519.64676
• Monoisotopic Mass: 516.9726219
• SMILES: n12c([C@@H]3CN(C(NC(=O)c4ccc(cc4)Br)C(Cl)(Cl)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Brc1ccc(cc1)C(=O)NC(C(Cl)(Cl)Cl)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H19BrCl3N3O2/c21-15-6-4-13(5-7-15)18(29)25-19(20(22,23)24)26-9-12-8-14(11-26)16-2-1-3-17(28)27(16)10-12/h1-7,12,14,19H,8-11H2,(H,25,29)/t12?,14-,19?/m0/s1
• InChIKey: RXQLPUQUPKJQDE-MMSRSVNZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-{2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}benzamide
• IUPAC Traditional name: 4-bromo-N-{2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}benzamide

Database IDs

• PubChem SID: 164249160
• PubChem CID: 16398041

CALCULATED PROPERTIES

• Acid pKa: 14.644526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.648696
• LogD (pH = 7.4): 3.6490142
• Log P: 3.6490183
• Molar Refractivity: 122.602 cm^3
• Polarizability: 45.657063 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds