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

• ChemBase ID: 205281
• Molecular Formular: C22H20ClN3O2
• Molecular Mass: 393.8661
• Monoisotopic Mass: 393.12440458
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)C)c1c(Cl)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: O=C1CN(C)C(=O)[C@]2(N1CC(c1ccccc1Cl)c1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C22H20ClN3O2/c1-22-20-19(14-8-4-6-10-17(14)24-20)15(13-7-3-5-9-16(13)23)11-26(22)18(27)12-25(2)21(22)28/h3-10,15,24H,11-12H2,1-2H3/t15?,22-/m0/s1
• InChIKey: ACHLBUGZAPTWBJ-CEISFSOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-chlorophenyl)-2,4-dimethyl-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)-2,4-dimethyl-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: 164261191
• PubChem CID: 16401332

CALCULATED PROPERTIES

• Acid pKa: 14.901655
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7674541
• LogD (pH = 7.4): 2.7674541
• Log P: 2.7674541
• Molar Refractivity: 108.1166 cm^3
• Polarizability: 42.669044 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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