(2S)-4-[(4-fluorophenyl)methyl]-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: 209109
• Molecular Formular: C29H26FN3O2
• Molecular Mass: 467.5340432
• Monoisotopic Mass: 467.20090531
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1ccc(F)cc1)c1ccc(cc1)C)c1c([nH]3)cccc1)C
• Canonical SMILES: Cc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C29H26FN3O2/c1-18-7-11-20(12-8-18)23-16-33-25(34)17-32(15-19-9-13-21(30)14-10-19)28(35)29(33,2)27-26(23)22-5-3-4-6-24(22)31-27/h3-14,23,31H,15-17H2,1-2H3/t23?,29-/m0/s1
• InChIKey: BGIULBVWLUQYGR-IZCXSWDTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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: 164265019
• PubChem CID: 16402609

CALCULATED PROPERTIES

• Acid pKa: 14.902278
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.544006
• LogD (pH = 7.4): 4.544006
• Log P: 4.544006
• Molar Refractivity: 133.182 cm^3
• Polarizability: 51.81509 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds