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

• ChemBase ID: 226116
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 391.15320617
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C22H21N3O4/c1-14(26)15-6-4-7-16(12-15)23-20(27)13-25-18-9-3-2-8-17(18)21(28)24-11-5-10-19(24)22(25)29/h2-4,6-9,12,19H,5,10-11,13H2,1H3,(H,23,27)/t19-/m0/s1
• InChIKey: KNPHREGXHUAPLD-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamide
• IUPAC Traditional name: N-(3-acetylphenyl)-2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamide

Database IDs

• PubChem SID: 164282026
• PubChem CID: 71692092

CALCULATED PROPERTIES

• Acid pKa: 12.227136
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.16203
• LogD (pH = 7.4): 1.1620238
• Log P: 1.1620302
• Molar Refractivity: 108.4006 cm^3
• Polarizability: 40.343395 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds