4-{2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]acetamido}benzamide

• ChemBase ID: 226392
• Molecular Formular: C21H20N4O4
• Molecular Mass: 392.4079
• Monoisotopic Mass: 392.14845514
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1ccc(C(=O)N)cc1
• Canonical SMILES: O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2)Nc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C21H20N4O4/c22-19(27)13-7-9-14(10-8-13)23-18(26)12-25-16-5-2-1-4-15(16)20(28)24-11-3-6-17(24)21(25)29/h1-2,4-5,7-10,17H,3,6,11-12H2,(H2,22,27)(H,23,26)/t17-/m0/s1
• InChIKey: PUDXEINTPLAASY-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamido}benzamide
• IUPAC Traditional name: 4-{2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamido}benzamide

Database IDs

• PubChem SID: 164282302
• PubChem CID: 71692333

CALCULATED PROPERTIES

• Acid pKa: 12.19128
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.45502263
• LogD (pH = 7.4): 0.45501608
• Log P: 0.45502296
• Molar Refractivity: 107.0762 cm^3
• Polarizability: 39.468716 Å^3
• Polar Surface Area: 112.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds