(8S)-2-(3-bromophenyl)-6-[2-(3-fluorophenyl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 204808
• Molecular Formular: C28H23BrFN3O2
• Molecular Mass: 532.4035232
• Monoisotopic Mass: 531.09576721
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCc1cc(F)ccc1)c1c([nH]3)cccc1)c1cc(Br)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)Br)[nH]c2c1cccc2
• InChI: InChI=1S/C28H23BrFN3O2/c29-19-7-4-6-18(14-19)27-26-22(21-9-1-2-10-23(21)31-26)15-24-28(35)32(16-25(34)33(24)27)12-11-17-5-3-8-20(30)13-17/h1-10,13-14,24,27,31H,11-12,15-16H2/t24-,27?/m0/s1
• InChIKey: GTCOYCHPSNDBGX-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-bromophenyl)-6-[2-(3-fluorophenyl)ethyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-2-(3-bromophenyl)-6-[2-(3-fluorophenyl)ethyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164260718
• PubChem CID: 16401218

CALCULATED PROPERTIES

• Acid pKa: 15.16993
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.940696
• LogD (pH = 7.4): 4.940696
• Log P: 4.940696
• Molar Refractivity: 135.5215 cm^3
• Polarizability: 52.747658 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds