(2S)-4-benzyl-9-(4-bromophenyl)-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: 210528
• Molecular Formular: C28H24BrN3O2
• Molecular Mass: 514.41306
• Monoisotopic Mass: 513.10518902
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1ccccc1)c1ccc(cc1)Br)c1c([nH]3)cccc1)C
• Canonical SMILES: Brc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1ccccc1
• InChI: InChI=1S/C28H24BrN3O2/c1-28-26-25(21-9-5-6-10-23(21)30-26)22(19-11-13-20(29)14-12-19)16-32(28)24(33)17-31(27(28)34)15-18-7-3-2-4-8-18/h2-14,22,30H,15-17H2,1H3/t22?,28-/m0/s1
• InChIKey: FXCMSBBLHFIWIX-WNWQKLGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-benzyl-9-(4-bromophenyl)-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-benzyl-9-(4-bromophenyl)-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: 164266438
• PubChem CID: 16403337

CALCULATED PROPERTIES

• Acid pKa: 14.902278
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6566353
• LogD (pH = 7.4): 4.6566353
• Log P: 4.6566353
• Molar Refractivity: 135.5472 cm^3
• Polarizability: 53.05279 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds