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

• ChemBase ID: 226323
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)CN1c2ccccc2C(=O)N2[C@H](C1=O)CCC2
• InChI: InChI=1S/C21H21N3O4/c1-28-18-11-5-3-8-15(18)22-19(25)13-24-16-9-4-2-7-14(16)20(26)23-12-6-10-17(23)21(24)27/h2-5,7-9,11,17H,6,10,12-13H2,1H3,(H,22,25)/t17-/m0/s1
• InChIKey: YAZYCHNAFWJFIB-KRWDZBQOSA-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)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)acetamide

Database IDs

• PubChem SID: 164282233
• PubChem CID: 44777289

CALCULATED PROPERTIES

• Acid pKa: 11.794106
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4467111
• LogD (pH = 7.4): 1.4466945
• Log P: 1.4467114
• Molar Refractivity: 104.461 cm^3
• Polarizability: 39.128296 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds