(2S)-9-(3-ethoxy-4-propoxyphenyl)-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: 213527
• Molecular Formular: C33H34FN3O4
• Molecular Mass: 555.6391632
• Monoisotopic Mass: 555.2533348
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1ccc(F)cc1)c1cc(c(cc1)OCCC)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OCC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C33H34FN3O4/c1-4-16-41-27-15-12-22(17-28(27)40-5-2)25-19-37-29(38)20-36(18-21-10-13-23(34)14-11-21)32(39)33(37,3)31-30(25)24-8-6-7-9-26(24)35-31/h6-15,17,25,35H,4-5,16,18-20H2,1-3H3/t25?,33-/m0/s1
• InChIKey: YHYFMVMUKSHGJA-ZEWJHAJUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(3-ethoxy-4-propoxyphenyl)-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-(3-ethoxy-4-propoxyphenyl)-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: 164269437
• PubChem CID: 16405095

CALCULATED PROPERTIES

• Acid pKa: 14.90226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9513803
• LogD (pH = 7.4): 4.9513803
• Log P: 4.9513803
• Molar Refractivity: 155.0884 cm^3
• Polarizability: 60.607136 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds