(2S)-4-(2,4-difluorophenyl)-8-(3-ethoxy-4-propoxyphenyl)-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: 208411
• Molecular Formular: C31H29F2N3O4
• Molecular Mass: 545.5764664
• Monoisotopic Mass: 545.21261286
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2c(cc(cc2)F)F)CC(c2c1[nH]c1c2cccc1)c1cc(c(cc1)OCCC)OCC)C
• Canonical SMILES: CCCOc1ccc(cc1OCC)C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1ccc(cc1F)F
• InChI: InChI=1S/C31H29F2N3O4/c1-4-14-40-25-13-10-18(15-26(25)39-5-2)21-17-35-30(38)36(24-12-11-19(32)16-22(24)33)29(37)31(35,3)28-27(21)20-8-6-7-9-23(20)34-28/h6-13,15-16,21,34H,4-5,14,17H2,1-3H3/t21?,31-/m0/s1
• InChIKey: RLRADZLLKNXPMV-LAUUFCHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(2,4-difluorophenyl)-8-(3-ethoxy-4-propoxyphenyl)-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-(3-ethoxy-4-propoxyphenyl)-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: 164264321
• PubChem CID: 16402233

CALCULATED PROPERTIES

• Acid pKa: 14.900756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.7879133
• LogD (pH = 7.4): 5.7879133
• Log P: 5.7879133
• Molar Refractivity: 145.9089 cm^3
• Polarizability: 56.584705 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds