(2S)-4-(2-ethylphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase ID: 202794
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: [C@]12(N(C(=O)N(C1=O)c1c(CC)cccc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CCc1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C22H21N3O2/c1-3-14-8-4-7-11-18(14)25-20(26)22(2)19-16(12-13-24(22)21(25)27)15-9-5-6-10-17(15)23-19/h4-11,23H,3,12-13H2,1-2H3/t22-/m0/s1
• InChIKey: GAVSQXAABSWILU-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(2-ethylphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC Traditional name: (2S)-4-(2-ethylphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

Database IDs

• PubChem SID: 164258704
• PubChem CID: 7091247

CALCULATED PROPERTIES

• Acid pKa: 15.003991
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.040927
• LogD (pH = 7.4): 4.040927
• Log P: 4.040927
• Molar Refractivity: 103.6041 cm^3
• Polarizability: 40.724327 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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