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

• ChemBase ID: 226112
• Molecular Formular: C22H22N4O4
• Molecular Mass: 406.43448
• Monoisotopic Mass: 406.1641052
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1cc(NC(=O)C)ccc1
• Canonical SMILES: O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2)Nc1cccc(c1)NC(=O)C
• InChI: InChI=1S/C22H22N4O4/c1-14(27)23-15-6-4-7-16(12-15)24-20(28)13-26-18-9-3-2-8-17(18)21(29)25-11-5-10-19(25)22(26)30/h2-4,6-9,12,19H,5,10-11,13H2,1H3,(H,23,27)(H,24,28)/t19-/m0/s1
• InChIKey: FXYHCAMWZLMSIY-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-(3-acetamidophenyl)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-(3-acetamidophenyl)acetamide

Database IDs

• PubChem SID: 164282022
• PubChem CID: 71692089

CALCULATED PROPERTIES

• Acid pKa: 12.223951
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8420928
• LogD (pH = 7.4): 0.84208655
• Log P: 0.84209305
• Molar Refractivity: 112.8608 cm^3
• Polarizability: 41.50168 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds