N-(3,4-dichlorophenyl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide

• ChemBase ID: 202378
• Molecular Formular: C19H19Cl2N3O2
• Molecular Mass: 392.27906
• Monoisotopic Mass: 391.08543222
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(=O)Nc2cc(c(cc2)Cl)Cl)cccc1=O
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)Cl)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H19Cl2N3O2/c20-15-5-4-14(7-16(15)21)22-18(25)11-23-8-12-6-13(10-23)17-2-1-3-19(26)24(17)9-12/h1-5,7,12-13H,6,8-11H2,(H,22,25)
• InChIKey: FYKZVYWHLWIVGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dichlorophenyl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetamide
• IUPAC Traditional name: N-(3,4-dichlorophenyl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetamide

Database IDs

• PubChem SID: 164258288
• PubChem CID: 1763860

CALCULATED PROPERTIES

• Acid pKa: 13.226096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7787871
• LogD (pH = 7.4): 2.096188
• Log P: 2.223569
• Molar Refractivity: 106.1945 cm^3
• Polarizability: 39.336636 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds