(2S)-N-(4-fluorophenyl)-2-[(2S)-12-methoxy-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]propanamide

• ChemBase ID: 206153
• Molecular Formular: C24H23FN4O4
• Molecular Mass: 450.4622232
• Monoisotopic Mass: 450.17033346
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)Nc1ccc(F)cc1)C)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)[C@H](C(=O)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C24H23FN4O4/c1-13(21(30)26-15-6-4-14(25)5-7-15)29-22(31)24(2)20-17(10-11-28(24)23(29)32)18-12-16(33-3)8-9-19(18)27-20/h4-9,12-13,27H,10-11H2,1-3H3,(H,26,30)/t13-,24-/m0/s1
• InChIKey: WQZQIFAVMFVVHE-RZFZLAGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(4-fluorophenyl)-2-[(2S)-12-methoxy-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]propanamide
• IUPAC Traditional name: (2S)-N-(4-fluorophenyl)-2-[(2S)-12-methoxy-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]propanamide

Database IDs

• PubChem SID: 164262063
• PubChem CID: 16401538

CALCULATED PROPERTIES

• Acid pKa: 12.994398
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8910587
• LogD (pH = 7.4): 2.8910575
• Log P: 2.8910587
• Molar Refractivity: 119.7197 cm^3
• Polarizability: 46.051395 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds