4-{[(2-methoxyphenyl)amino]methyl}-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

• ChemBase ID: 71540
• Molecular Formular: C19H20N2O3
• Molecular Mass: 324.3737
• Monoisotopic Mass: 324.14739251
• SMILES: C12C3C=CC(C1C(=O)N(CNc1c(cccc1)OC)C2=O)C1C3C1
• Canonical SMILES: COc1ccccc1NCN1C(=O)C2C(C1=O)C1C=CC2C2C1C2
• InChI: InChI=1S/C19H20N2O3/c1-24-15-5-3-2-4-14(15)20-9-21-18(22)16-10-6-7-11(13-8-12(10)13)17(16)19(21)23/h2-7,10-13,16-17,20H,8-9H2,1H3
• InChIKey: IATZVIOTMMYCPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2-methoxyphenyl)amino]methyl}-4-azatetracyclo[5.3.2.0^2,^6.0^8,^10]dodec-11-ene-3,5-dione
• IUPAC Traditional name: 4-{[(2-methoxyphenyl)amino]methyl}-4-azatetracyclo[5.3.2.0^2,^6.0^8,^10]dodec-11-ene-3,5-dione
• Synonyms: 2-{[(2-Methoxyphenyl)amino]methyl}hexahydro-4,6-ethenocyclopropa[f]isoindole-1,3(3aH)-dione

Database IDs

• PubChem SID: 162103714
• PubChem CID: 3729065

CALCULATED PROPERTIES

• Acid pKa: 15.707893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3797117
• LogD (pH = 7.4): 1.3826143
• Log P: 1.3826514
• Molar Refractivity: 90.388 cm^3
• Polarizability: 34.222263 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT