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

• ChemBase ID: 193522
• Molecular Formular: C20H19Cl3N4O4
• Molecular Mass: 485.74826
• Monoisotopic Mass: 484.04718815
• SMILES: n12c([C@@H]3CN(C(NC(=O)c4cc([N+](=O)[O-])ccc4)C(Cl)(Cl)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(c1cccc(c1)[N+](=O)[O-])NC(C(Cl)(Cl)Cl)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H19Cl3N4O4/c21-20(22,23)19(24-18(29)13-3-1-4-15(8-13)27(30)31)25-9-12-7-14(11-25)16-5-2-6-17(28)26(16)10-12/h1-6,8,12,14,19H,7,9-11H2,(H,24,29)
• InChIKey: AWLFUXYCWBIUCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-N-{2,2,2-trichloro-1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}benzamide
• IUPAC Traditional name: 3-nitro-N-{2,2,2-trichloro-1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}benzamide

Database IDs

• PubChem SID: 164249432
• PubChem CID: 6353452

CALCULATED PROPERTIES

• Acid pKa: 13.756235
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8200414
• LogD (pH = 7.4): 2.8202472
• Log P: 2.8202498
• Molar Refractivity: 122.3039 cm^3
• Polarizability: 44.753647 Å^3
• Polar Surface Area: 98.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds