N-(2,4-difluorophenyl)-4-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

• ChemBase ID: 203120
• Molecular Formular: C27H20F2N4O3
• Molecular Mass: 486.4695064
• Monoisotopic Mass: 486.15034696
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)Nc3c(cc(cc3)F)F)cc2)CCc2c1[nH]c1c2cccc1)C
• Canonical SMILES: Fc1ccc(c(c1)F)NC(=O)c1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C27H20F2N4O3/c1-27-23-19(18-4-2-3-5-21(18)30-23)12-13-32(27)26(36)33(25(27)35)17-9-6-15(7-10-17)24(34)31-22-11-8-16(28)14-20(22)29/h2-11,14,30H,12-13H2,1H3,(H,31,34)/t27-/m0/s1
• InChIKey: KQBMEKXSYDGVSU-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-difluorophenyl)-4-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide
• IUPAC Traditional name: N-(2,4-difluorophenyl)-4-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

Database IDs

• PubChem SID: 164259030
• PubChem CID: 6571004

CALCULATED PROPERTIES

• Acid pKa: 9.307788
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.4601617
• LogD (pH = 7.4): 4.455156
• Log P: 4.4602256
• Molar Refractivity: 129.9282 cm^3
• Polarizability: 49.056698 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds