(2S)-4-(4-fluoro-3-nitrophenyl)-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: 203227
• Molecular Formular: C21H17FN4O5
• Molecular Mass: 424.3818832
• Monoisotopic Mass: 424.11829788
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc([N+](=O)[O-])c(cc1)F)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccc(c(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C21H17FN4O5/c1-21-18-13(14-10-12(31-2)4-6-16(14)23-18)7-8-24(21)20(28)25(19(21)27)11-3-5-15(22)17(9-11)26(29)30/h3-6,9-10,23H,7-8H2,1-2H3/t21-/m0/s1
• InChIKey: LOHVRMLRHFMMFP-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(4-fluoro-3-nitrophenyl)-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-(4-fluoro-3-nitrophenyl)-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: 164259137
• PubChem CID: 6564843

CALCULATED PROPERTIES

• Acid pKa: 15.332802
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.007952
• LogD (pH = 7.4): 3.007952
• Log P: 3.007952
• Molar Refractivity: 107.9662 cm^3
• Polarizability: 41.23065 Å^3
• Polar Surface Area: 111.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds