(2S)-9-(4-bromophenyl)-4-[2-(4-chlorophenyl)ethyl]-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: 212210
• Molecular Formular: C29H25BrClN3O2
• Molecular Mass: 562.8847
• Monoisotopic Mass: 561.08186674
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1ccc(Cl)cc1)c1ccc(cc1)Br)c1c([nH]3)cccc1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(cc1)Br)cccc3
• InChI: InChI=1S/C29H25BrClN3O2/c1-29-27-26(22-4-2-3-5-24(22)32-27)23(19-8-10-20(30)11-9-19)16-34(29)25(35)17-33(28(29)36)15-14-18-6-12-21(31)13-7-18/h2-13,23,32H,14-17H2,1H3/t23?,29-/m0/s1
• InChIKey: PBUGXBICLDOULX-IZCXSWDTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-bromophenyl)-4-[2-(4-chlorophenyl)ethyl]-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)-9-(4-bromophenyl)-4-[2-(4-chlorophenyl)ethyl]-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: 164268120
• PubChem CID: 16404320

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.549341
• LogD (pH = 7.4): 5.549341
• Log P: 5.549341
• Molar Refractivity: 145.107 cm^3
• Polarizability: 56.778725 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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