(2S)-8-(4-ethylphenyl)-4-(3-fluorophenyl)-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: 208043
• Molecular Formular: C28H24FN3O2
• Molecular Mass: 453.5074632
• Monoisotopic Mass: 453.18525524
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2cc(F)ccc2)CC(c2c1[nH]c1c2cccc1)c1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1cccc(c1)F
• InChI: InChI=1S/C28H24FN3O2/c1-3-17-11-13-18(14-12-17)22-16-31-27(34)32(20-8-6-7-19(29)15-20)26(33)28(31,2)25-24(22)21-9-4-5-10-23(21)30-25/h4-15,22,30H,3,16H2,1-2H3/t22?,28-/m0/s1
• InChIKey: LMZDKVDHUVZDPB-WNWQKLGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-8-(4-ethylphenyl)-4-(3-fluorophenyl)-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)-8-(4-ethylphenyl)-4-(3-fluorophenyl)-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: 164263953
• PubChem CID: 16402052

CALCULATED PROPERTIES

• Acid pKa: 14.900775
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.682406
• LogD (pH = 7.4): 5.682406
• Log P: 5.682406
• Molar Refractivity: 128.3871 cm^3
• Polarizability: 49.95506 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