(2S)-4-[(4-fluorophenyl)methyl]-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: 208051
• Molecular Formular: C29H26FN3O3
• Molecular Mass: 483.5334432
• Monoisotopic Mass: 483.19581993
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1ccc(F)cc1)c1ccc(cc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C29H26FN3O3/c1-29-27-26(22-5-3-4-6-24(22)31-27)23(19-9-13-21(36-2)14-10-19)16-33(29)25(34)17-32(28(29)35)15-18-7-11-20(30)12-8-18/h3-14,23,31H,15-17H2,1-2H3/t23?,29-/m0/s1
• InChIKey: UPIYWWXUESBCBG-IZCXSWDTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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: 164263961
• PubChem CID: 16402057

CALCULATED PROPERTIES

• Acid pKa: 14.902278
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8729131
• LogD (pH = 7.4): 3.8729131
• Log P: 3.8729131
• Molar Refractivity: 134.604 cm^3
• Polarizability: 52.56331 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds