4-methoxy-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: 193083
• Molecular Formular: C21H22Cl3N3O3
• Molecular Mass: 470.77668
• Monoisotopic Mass: 469.07267462
• SMILES: n12c([C@@H]3CN(C(NC(=O)c4ccc(cc4)OC)C(Cl)(Cl)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1)C(=O)NC(C(Cl)(Cl)Cl)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H22Cl3N3O3/c1-30-16-7-5-14(6-8-16)19(29)25-20(21(22,23)24)26-10-13-9-15(12-26)17-3-2-4-18(28)27(17)11-13/h2-8,13,15,20H,9-12H2,1H3,(H,25,29)/t13?,15-,20?/m0/s1
• InChIKey: DVDDMVOTBCDRPJ-LXDLAPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-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-methoxy-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: 164248993
• PubChem CID: 16397993

CALCULATED PROPERTIES

• Acid pKa: 14.928225
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7222655
• LogD (pH = 7.4): 2.7225902
• Log P: 2.7225945
• Molar Refractivity: 121.4424 cm^3
• Polarizability: 45.304363 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds