(2S)-N-[(4-fluorophenyl)methyl]-2-[(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]propanamide

• ChemBase ID: 203500
• Molecular Formular: C24H23FN4O3
• Molecular Mass: 434.4628232
• Monoisotopic Mass: 434.17541884
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCc1ccc(F)cc1)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C
• InChI: InChI=1S/C24H23FN4O3/c1-14(21(30)26-13-15-7-9-16(25)10-8-15)29-22(31)24(2)20-18(11-12-28(24)23(29)32)17-5-3-4-6-19(17)27-20/h3-10,14,27H,11-13H2,1-2H3,(H,26,30)/t14-,24-/m0/s1
• InChIKey: ADENIIFIXSWQJV-BSEYFRJRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259410
• PubChem CID: 16400769

CALCULATED PROPERTIES

• Acid pKa: 14.403872
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7556345
• LogD (pH = 7.4): 2.7556345
• Log P: 2.7556345
• Molar Refractivity: 116.3107 cm^3
• Polarizability: 45.36268 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds