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

• ChemBase ID: 183877
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: n12c([C@@H]3CN(C(=O)CCC(=O)NCc4c(OC)cccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccccc1CNC(=O)CCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H27N3O4/c1-30-20-7-3-2-5-17(20)12-24-21(27)9-10-22(28)25-13-16-11-18(15-25)19-6-4-8-23(29)26(19)14-16/h2-8,16,18H,9-15H2,1H3,(H,24,27)/t16-,18+/m1/s1
• InChIKey: RVMFLZWSHDZGGQ-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239787
• PubChem CID: 1771169

CALCULATED PROPERTIES

• Acid pKa: 15.446066
• 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: 43.28173 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds