(2S)-9-(4-bromophenyl)-4-(2-hydroxyethyl)-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: 210663
• Molecular Formular: C23H22BrN3O3
• Molecular Mass: 468.34308
• Monoisotopic Mass: 467.08445358
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCO)c1ccc(cc1)Br)c1c([nH]3)cccc1)C
• Canonical SMILES: OCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(cc1)Br)cccc3
• InChI: InChI=1S/C23H22BrN3O3/c1-23-21-20(16-4-2-3-5-18(16)25-21)17(14-6-8-15(24)9-7-14)12-27(23)19(29)13-26(10-11-28)22(23)30/h2-9,17,25,28H,10-13H2,1H3/t17?,23-/m0/s1
• InChIKey: PXTBWVIKJRUVQX-VXLWULRPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-bromophenyl)-4-(2-hydroxyethyl)-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-hydroxyethyl)-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: 164266573
• PubChem CID: 16403423

CALCULATED PROPERTIES

• Acid pKa: 14.818298
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.24206
• LogD (pH = 7.4): 2.24206
• Log P: 2.24206
• Molar Refractivity: 117.2269 cm^3
• Polarizability: 45.979664 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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