(2S)-9-(2-chlorophenyl)-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: 207707
• Molecular Formular: C23H22ClN3O3
• Molecular Mass: 423.89208
• Monoisotopic Mass: 423.13496926
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCO)c1c(Cl)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: OCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccccc1Cl)cccc3
• InChI: InChI=1S/C23H22ClN3O3/c1-23-21-20(15-7-3-5-9-18(15)25-21)16(14-6-2-4-8-17(14)24)12-27(23)19(29)13-26(10-11-28)22(23)30/h2-9,16,25,28H,10-13H2,1H3/t16?,23-/m0/s1
• InChIKey: GPLXEWDJCRMGFO-KESSSICBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-chlorophenyl)-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-(2-chlorophenyl)-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: 164263617
• PubChem CID: 16401905

CALCULATED PROPERTIES

• Acid pKa: 14.817778
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.077352
• LogD (pH = 7.4): 2.077352
• Log P: 2.077352
• Molar Refractivity: 114.4089 cm^3
• Polarizability: 45.13343 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