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

• ChemBase ID: 210531
• Molecular Formular: C30H28FN3O2
• Molecular Mass: 481.5606232
• Monoisotopic Mass: 481.21655537
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1cc(F)ccc1)c1ccc(cc1)C)c1c([nH]3)cccc1)C
• Canonical SMILES: Cc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCc1cccc(c1)F
• InChI: InChI=1S/C30H28FN3O2/c1-19-10-12-21(13-11-19)24-17-34-26(35)18-33(15-14-20-6-5-7-22(31)16-20)29(36)30(34,2)28-27(24)23-8-3-4-9-25(23)32-28/h3-13,16,24,32H,14-15,17-18H2,1-2H3/t24?,30-/m0/s1
• InChIKey: ADWOKPMKTHOHMP-FZNWDQQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[2-(3-fluorophenyl)ethyl]-2-methyl-9-(4-methylphenyl)-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]-2-methyl-9-(4-methylphenyl)-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: 164266441
• PubChem CID: 16403339

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.832667
• LogD (pH = 7.4): 4.832667
• Log P: 4.832667
• Molar Refractivity: 137.937 cm^3
• Polarizability: 53.660614 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (4:3)
• Classification: Derivatives & analogs of Natural Compounds