N-[(4-methoxyphenyl)methyl]-4-oxo-4-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide

• ChemBase ID: 184516
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: n12c([C@@H]3CN(C(=O)CCC(=O)NCc4ccc(cc4)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H27N3O4/c1-30-19-7-5-16(6-8-19)12-24-21(27)9-10-22(28)25-13-17-11-18(15-25)20-3-2-4-23(29)26(20)14-17/h2-8,17-18H,9-15H2,1H3,(H,24,27)
• InChIKey: ZDWYGHLNVGSBOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-4-oxo-4-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-4-oxo-4-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide

Database IDs

• PubChem SID: 164240426
• PubChem CID: 1779308

CALCULATED PROPERTIES

• Acid pKa: 15.4482
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13848521
• LogD (pH = 7.4): 0.1384867
• Log P: 0.13848671
• Molar Refractivity: 115.1822 cm^3
• Polarizability: 43.28149 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds