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}formamide

• ChemBase ID: 193232
• Molecular Formular: C14H16Cl3N3O2
• Molecular Mass: 364.65474
• Monoisotopic Mass: 363.03080981
• SMILES: n12c([C@@H]3CN(C(C(Cl)(Cl)Cl)NC=O)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=CNC(C(Cl)(Cl)Cl)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C14H16Cl3N3O2/c15-14(16,17)13(18-8-21)19-5-9-4-10(7-19)11-2-1-3-12(22)20(11)6-9/h1-3,8-10,13H,4-7H2,(H,18,21)
• InChIKey: NSGJHPXAGOJXEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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}formamide
• IUPAC Traditional name: 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}formamide

Database IDs

• PubChem SID: 164249142
• PubChem CID: 16398038

CALCULATED PROPERTIES

• Acid pKa: 9.543418
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.97716343
• LogD (pH = 7.4): 0.9746355
• Log P: 0.9773925
• Molar Refractivity: 89.8182 cm^3
• Polarizability: 33.47383 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds