(2S)-9-(4-bromophenyl)-2-methyl-4-[(4-methylphenyl)methyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 208040
• Molecular Formular: C29H26BrN3O2
• Molecular Mass: 528.43964
• Monoisotopic Mass: 527.12083909
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1ccc(cc1)C)c1ccc(cc1)Br)c1c([nH]3)cccc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(cc1)Br)cccc3
• InChI: InChI=1S/C29H26BrN3O2/c1-18-7-9-19(10-8-18)15-32-17-25(34)33-16-23(20-11-13-21(30)14-12-20)26-22-5-3-4-6-24(22)31-27(26)29(33,2)28(32)35/h3-14,23,31H,15-17H2,1-2H3/t23?,29-/m0/s1
• InChIKey: FGFYZCXVJFKADD-IZCXSWDTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-bromophenyl)-2-methyl-4-[(4-methylphenyl)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)-9-(4-bromophenyl)-2-methyl-4-[(4-methylphenyl)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: 164263950
• PubChem CID: 16402050

CALCULATED PROPERTIES

• Acid pKa: 14.902278
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1700563
• LogD (pH = 7.4): 5.1700563
• Log P: 5.1700563
• Molar Refractivity: 140.5884 cm^3
• Polarizability: 54.815285 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