(2S)-13-fluoro-2-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 203073
• Molecular Formular: C25H26FN3O5
• Molecular Mass: 467.4894432
• Monoisotopic Mass: 467.18564917
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)F)CCN1C(=O)CN(C2=O)Cc1cc(c(c(c1)OC)OC)OC)C
• Canonical SMILES: COc1cc(CN2CC(=O)N3[C@@](C2=O)(C)c2[nH]c4c(c2CC3)cc(cc4)F)cc(c1OC)OC
• InChI: InChI=1S/C25H26FN3O5/c1-25-23-16(17-11-15(26)5-6-18(17)27-23)7-8-29(25)21(30)13-28(24(25)31)12-14-9-19(32-2)22(34-4)20(10-14)33-3/h5-6,9-11,27H,7-8,12-13H2,1-4H3/t25-/m0/s1
• InChIKey: VBQDFEJVLUSWHD-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-13-fluoro-2-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-13-fluoro-2-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164258983
• PubChem CID: 6570980

CALCULATED PROPERTIES

• Acid pKa: 15.078093
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0587938
• LogD (pH = 7.4): 2.0587938
• Log P: 2.0587938
• Molar Refractivity: 122.9638 cm^3
• Polarizability: 48.050045 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds