(2S)-9-(4-bromophenyl)-4-(2-methoxyethyl)-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: 208118
• Molecular Formular: C24H24BrN3O3
• Molecular Mass: 482.36966
• Monoisotopic Mass: 481.10010364
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCOC)c1ccc(cc1)Br)c1c([nH]3)cccc1)C
• Canonical SMILES: COCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(cc1)Br)cccc3
• InChI: InChI=1S/C24H24BrN3O3/c1-24-22-21(17-5-3-4-6-19(17)26-22)18(15-7-9-16(25)10-8-15)13-28(24)20(29)14-27(23(24)30)11-12-31-2/h3-10,18,26H,11-14H2,1-2H3/t18?,24-/m0/s1
• InChIKey: HYCFPWWHXLYMJH-LUTIACGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-bromophenyl)-4-(2-methoxyethyl)-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-methoxyethyl)-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: 164264028
• PubChem CID: 16402093

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8851864
• LogD (pH = 7.4): 2.8851864
• Log P: 2.8851864
• Molar Refractivity: 121.9781 cm^3
• Polarizability: 47.882805 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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