(2S)-4-[2-(2-fluorophenyl)ethyl]-9-(3-methoxy-4-propoxyphenyl)-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: 212695
• Molecular Formular: C33H34FN3O4
• Molecular Mass: 555.6391632
• Monoisotopic Mass: 555.2533348
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1c(F)cccc1)c1cc(c(cc1)OCCC)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCc1ccccc1F
• InChI: InChI=1S/C33H34FN3O4/c1-4-17-41-27-14-13-22(18-28(27)40-3)24-19-37-29(38)20-36(16-15-21-9-5-7-11-25(21)34)32(39)33(37,2)31-30(24)23-10-6-8-12-26(23)35-31/h5-14,18,24,35H,4,15-17,19-20H2,1-3H3/t24?,33-/m0/s1
• InChIKey: DOISFNMYYHXVBA-RULBIBMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[2-(2-fluorophenyl)ethyl]-9-(3-methoxy-4-propoxyphenyl)-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)-4-[2-(2-fluorophenyl)ethyl]-9-(3-methoxy-4-propoxyphenyl)-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: 164268605
• PubChem CID: 16404605

CALCULATED PROPERTIES

• Acid pKa: 14.902265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.8832335
• LogD (pH = 7.4): 4.8832335
• Log P: 4.8832335
• Molar Refractivity: 155.0948 cm^3
• Polarizability: 60.609257 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