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

• ChemBase ID: 225876
• Molecular Formular: C23H25N3O4
• Molecular Mass: 407.4623
• Monoisotopic Mass: 407.1845063
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)CN1c2ccccc2C(=O)N2[C@H](C1=O)CCC2
• InChI: InChI=1S/C23H25N3O4/c1-30-20-11-5-2-7-16(20)12-13-24-21(27)15-26-18-9-4-3-8-17(18)22(28)25-14-6-10-19(25)23(26)29/h2-5,7-9,11,19H,6,10,12-15H2,1H3,(H,24,27)/t19-/m0/s1
• InChIKey: IZJFJKBSVMGRBG-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-[2-(2-methoxyphenyl)ethyl]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-(2-methoxyphenyl)ethyl]acetamide

Database IDs

• PubChem SID: 164281786
• PubChem CID: 71691889

CALCULATED PROPERTIES

• Acid pKa: 14.534037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4422771
• LogD (pH = 7.4): 1.4422772
• Log P: 1.4422773
• Molar Refractivity: 112.2702 cm^3
• Polarizability: 42.80997 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