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

• ChemBase ID: 202221
• Molecular Formular: C28H24BrN3O2
• Molecular Mass: 514.41306
• Monoisotopic Mass: 513.10518902
• SMILES: N12[C@H](C(=O)N(CC2=O)Cc2ccc(cc2)C)Cc2c(C1c1ccc(cc1)Br)[nH]c1c2cccc1
• Canonical SMILES: Cc1ccc(cc1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)Br)[nH]c2c1cccc2
• InChI: InChI=1S/C28H24BrN3O2/c1-17-6-8-18(9-7-17)15-31-16-25(33)32-24(28(31)34)14-22-21-4-2-3-5-23(21)30-26(22)27(32)19-10-12-20(29)13-11-19/h2-13,24,27,30H,14-16H2,1H3/t24-,27?/m0/s1
• InChIKey: KQUXOLSALFUQSK-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-bromophenyl)-6-[(4-methylphenyl)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-(4-bromophenyl)-6-[(4-methylphenyl)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: 164258131
• PubChem CID: 16400027

CALCULATED PROPERTIES

• Acid pKa: 15.169932
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.022754
• LogD (pH = 7.4): 5.022754
• Log P: 5.022754
• Molar Refractivity: 135.5913 cm^3
• Polarizability: 52.97569 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