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

• ChemBase ID: 202733
• Molecular Formular: C20H16N4O4
• Molecular Mass: 376.36544
• Monoisotopic Mass: 376.11715501
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc([N+](=O)[O-])cc2)CCc2c1[nH]c1c2cccc1)C
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C20H16N4O4/c1-20-17-15(14-4-2-3-5-16(14)21-17)10-11-22(20)19(26)23(18(20)25)12-6-8-13(9-7-12)24(27)28/h2-9,21H,10-11H2,1H3/t20-/m0/s1
• InChIKey: LHHKVCMLXKQVKK-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methyl-4-(4-nitrophenyl)-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)-2-methyl-4-(4-nitrophenyl)-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: 164258643
• PubChem CID: 7091216

CALCULATED PROPERTIES

• Acid pKa: 15.003991
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0229213
• LogD (pH = 7.4): 3.0229213
• Log P: 3.0229213
• Molar Refractivity: 101.2866 cm^3
• Polarizability: 38.97495 Å^3
• Polar Surface Area: 102.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds