2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]-N-[(4-methoxyphenyl)methyl]acetamide

• ChemBase ID: 226236
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C22H23N3O4/c1-29-16-10-8-15(9-11-16)13-23-20(26)14-25-18-6-3-2-5-17(18)21(27)24-12-4-7-19(24)22(25)28/h2-3,5-6,8-11,19H,4,7,12-14H2,1H3,(H,23,26)/t19-/m0/s1
• InChIKey: WRJIECPRWIRORM-IBGZPJMESA-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-[(4-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-[(4-methoxyphenyl)methyl]acetamide

Database IDs

• PubChem SID: 164282146
• PubChem CID: 16676118

CALCULATED PROPERTIES

• Acid pKa: 14.457226
• 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: 40.971157 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