(2S)-4-[2-(3-fluorophenyl)ethyl]-9-(4-methoxyphenyl)-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: 210332
• Molecular Formular: C30H28FN3O3
• Molecular Mass: 497.5600232
• Monoisotopic Mass: 497.21146999
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1cc(F)ccc1)c1ccc(cc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCc1cccc(c1)F
• InChI: InChI=1S/C30H28FN3O3/c1-30-28-27(23-8-3-4-9-25(23)32-28)24(20-10-12-22(37-2)13-11-20)17-34(30)26(35)18-33(29(30)36)15-14-19-6-5-7-21(31)16-19/h3-13,16,24,32H,14-15,17-18H2,1-2H3/t24?,30-/m0/s1
• InChIKey: TZIRFNXJLFNVQP-FZNWDQQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[2-(3-fluorophenyl)ethyl]-9-(4-methoxyphenyl)-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-(3-fluorophenyl)ethyl]-9-(4-methoxyphenyl)-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: 164266242
• PubChem CID: 16403239

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1615744
• LogD (pH = 7.4): 4.1615744
• Log P: 4.1615744
• Molar Refractivity: 139.359 cm^3
• Polarizability: 54.407337 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds