2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase ID: 226381
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)CN1c2ccccc2C(=O)N2[C@H](C1=O)CCC2
• InChI: InChI=1S/C22H23N3O4/c1-29-19-11-5-2-7-15(19)13-23-20(26)14-25-17-9-4-3-8-16(17)21(27)24-12-6-10-18(24)22(25)28/h2-5,7-9,11,18H,6,10,12-14H2,1H3,(H,23,26)/t18-/m0/s1
• InChIKey: XPYYUBNLUOGOLW-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]-N-[(2-methoxyphenyl)methyl]acetamide
• IUPAC Traditional name: 2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]-N-[(2-methoxyphenyl)methyl]acetamide

Database IDs

• PubChem SID: 164282291
• PubChem CID: 71692322

CALCULATED PROPERTIES

• Acid pKa: 14.456315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.153616
• LogD (pH = 7.4): 1.1536161
• Log P: 1.1536161
• Molar Refractivity: 107.5152 cm^3
• Polarizability: 40.971394 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds