(2S)-4-(4-fluoro-2-nitrophenyl)-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: 203469
• Molecular Formular: C20H15FN4O4
• Molecular Mass: 394.3559032
• Monoisotopic Mass: 394.1077332
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c([N+](=O)[O-])cc(cc1)F
• Canonical SMILES: Fc1ccc(c(c1)[N+](=O)[O-])N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C20H15FN4O4/c1-20-17-13(12-4-2-3-5-14(12)22-17)8-9-23(20)19(27)24(18(20)26)15-7-6-11(21)10-16(15)25(28)29/h2-7,10,22H,8-9H2,1H3/t20-/m0/s1
• InChIKey: DWWSTTNOGWAAFW-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(4-fluoro-2-nitrophenyl)-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-fluoro-2-nitrophenyl)-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: 164259379
• PubChem CID: 7091465

CALCULATED PROPERTIES

• Acid pKa: 15.00399
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1656232
• LogD (pH = 7.4): 3.1656232
• Log P: 3.1656232
• Molar Refractivity: 101.503 cm^3
• Polarizability: 38.68735 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