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

• ChemBase ID: 207138
• Molecular Formular: C27H21BrFN3O2
• Molecular Mass: 518.3769432
• Monoisotopic Mass: 517.08011715
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1ccc(F)cc1)c1c([nH]3)cccc1)c1cc(Br)ccc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)Br)[nH]c2c1cccc2
• InChI: InChI=1S/C27H21BrFN3O2/c28-18-5-3-4-17(12-18)26-25-21(20-6-1-2-7-22(20)30-25)13-23-27(34)31(15-24(33)32(23)26)14-16-8-10-19(29)11-9-16/h1-12,23,26,30H,13-15H2/t23-,26?/m0/s1
• InChIKey: NVHZFUWKBALLJX-ZZHFZYNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-bromophenyl)-6-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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: 164263048
• PubChem CID: 16401775

CALCULATED PROPERTIES

• Acid pKa: 15.169918
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6520348
• LogD (pH = 7.4): 4.6520348
• Log P: 4.6520348
• Molar Refractivity: 130.7665 cm^3
• Polarizability: 50.911903 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds