(2S)-4-(2,4-difluorophenyl)-8-(4-ethylphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase ID: 209370
• Molecular Formular: C28H23F2N3O2
• Molecular Mass: 471.4979264
• Monoisotopic Mass: 471.17583343
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2c(cc(cc2)F)F)CC(c2c1[nH]c1c2cccc1)c1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1ccc(cc1F)F
• InChI: InChI=1S/C28H23F2N3O2/c1-3-16-8-10-17(11-9-16)20-15-32-27(35)33(23-13-12-18(29)14-21(23)30)26(34)28(32,2)25-24(20)19-6-4-5-7-22(19)31-25/h4-14,20,31H,3,15H2,1-2H3/t20?,28-/m0/s1
• InChIKey: PUUINUFWVDMAPL-GPIXMLASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(2,4-difluorophenyl)-8-(4-ethylphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC Traditional name: (2S)-4-(2,4-difluorophenyl)-8-(4-ethylphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

Database IDs

• PubChem SID: 164265280
• PubChem CID: 16402743

CALCULATED PROPERTIES

• Acid pKa: 14.900775
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.8251076
• LogD (pH = 7.4): 5.8251076
• Log P: 5.8251076
• Molar Refractivity: 128.6035 cm^3
• Polarizability: 49.609016 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds