(2S)-4-(4-ethoxyphenyl)-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: 203315
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(cc2)OCC)CCc2c1[nH]c1c2cccc1)C
• Canonical SMILES: CCOc1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C22H21N3O3/c1-3-28-15-10-8-14(9-11-15)25-20(26)22(2)19-17(12-13-24(22)21(25)27)16-6-4-5-7-18(16)23-19/h4-11,23H,3,12-13H2,1-2H3/t22-/m0/s1
• InChIKey: YSRRZSDKGRUPEF-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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: 164259225
• PubChem CID: 7091426

CALCULATED PROPERTIES

• Acid pKa: 15.003991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2820737
• LogD (pH = 7.4): 3.2820737
• Log P: 3.2820737
• Molar Refractivity: 105.1737 cm^3
• Polarizability: 41.46508 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds