2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]-N-(6-methylpyridin-2-yl)acetamide

• ChemBase ID: 226027
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1nc(ccc1)C
• Canonical SMILES: O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2)Nc1cccc(n1)C
• InChI: InChI=1S/C20H20N4O3/c1-13-6-4-10-17(21-13)22-18(25)12-24-15-8-3-2-7-14(15)19(26)23-11-5-9-16(23)20(24)27/h2-4,6-8,10,16H,5,9,11-12H2,1H3,(H,21,22,25)/t16-/m0/s1
• InChIKey: WCJROEPKAHSXGT-INIZCTEOSA-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-(6-methylpyridin-2-yl)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-(6-methylpyridin-2-yl)acetamide

Database IDs

• PubChem SID: 164281937
• PubChem CID: 71692014

CALCULATED PROPERTIES

• Acid pKa: 11.636061
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.040644
• LogD (pH = 7.4): 1.1115252
• Log P: 1.112538
• Molar Refractivity: 100.7459 cm^3
• Polarizability: 37.48051 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds