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

• ChemBase ID: 226266
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)NCc1ccncc1
• Canonical SMILES: O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2)NCc1ccncc1
• InChI: InChI=1S/C20H20N4O3/c25-18(22-12-14-7-9-21-10-8-14)13-24-16-5-2-1-4-15(16)19(26)23-11-3-6-17(23)20(24)27/h1-2,4-5,7-10,17H,3,6,11-13H2,(H,22,25)/t17-/m0/s1
• InChIKey: TZHUWZNWUPLBQX-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-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)acetamide

Database IDs

• PubChem SID: 164282176
• PubChem CID: 71692224

CALCULATED PROPERTIES

• Acid pKa: 14.391849
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.01607223
• LogD (pH = 7.4): 0.091993816
• Log P: 0.093614906
• Molar Refractivity: 98.8951 cm^3
• Polarizability: 37.559273 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds