(2S)-4-(2-ethylphenyl)-12-methoxy-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: 202756
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: [C@]12(N(C(=O)N(C1=O)c1c(CC)cccc1)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: CCc1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
• InChI: InChI=1S/C23H23N3O3/c1-4-14-7-5-6-8-19(14)26-21(27)23(2)20-16(11-12-25(23)22(26)28)17-13-15(29-3)9-10-18(17)24-20/h5-10,13,24H,4,11-12H2,1-3H3/t23-/m0/s1
• InChIKey: XEEQEJCETBILJZ-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(2-ethylphenyl)-12-methoxy-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)-12-methoxy-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: 164258666
• PubChem CID: 7091239

CALCULATED PROPERTIES

• Acid pKa: 15.332802
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8832557
• LogD (pH = 7.4): 3.8832557
• Log P: 3.8832557
• Molar Refractivity: 110.0673 cm^3
• Polarizability: 43.230595 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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