(2S)-9-(2-ethoxy-3-methoxyphenyl)-4-[(4-fluorophenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 208022
• Molecular Formular: C31H30FN3O4
• Molecular Mass: 527.5860032
• Monoisotopic Mass: 527.22203468
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1ccc(F)cc1)c1c(c(OC)ccc1)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCOc1c(OC)cccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C31H30FN3O4/c1-4-39-28-21(9-7-11-25(28)38-3)23-17-35-26(36)18-34(16-19-12-14-20(32)15-13-19)30(37)31(35,2)29-27(23)22-8-5-6-10-24(22)33-29/h5-15,23,33H,4,16-18H2,1-3H3/t23?,31-/m0/s1
• InChIKey: PQDHLJDHVAXYRF-HPTWYVLESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-ethoxy-3-methoxyphenyl)-4-[(4-fluorophenyl)methyl]-2-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)-9-(2-ethoxy-3-methoxyphenyl)-4-[(4-fluorophenyl)methyl]-2-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: 164263932
• PubChem CID: 16402041

CALCULATED PROPERTIES

• Acid pKa: 14.90111
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0720496
• LogD (pH = 7.4): 4.0720496
• Log P: 4.0720496
• Molar Refractivity: 145.8158 cm^3
• Polarizability: 56.92526 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds