(2S)-4-(2-fluorophenyl)-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: 203641
• Molecular Formular: C20H16FN3O2
• Molecular Mass: 349.3583432
• Monoisotopic Mass: 349.12265499
• SMILES: [C@]12(N(C(=O)N(C1=O)c1c(F)cccc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: Fc1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C20H16FN3O2/c1-20-17-13(12-6-2-4-8-15(12)22-17)10-11-23(20)19(26)24(18(20)25)16-9-5-3-7-14(16)21/h2-9,22H,10-11H2,1H3/t20-/m0/s1
• InChIKey: YAYYRMWEQPXECH-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(2-fluorophenyl)-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-fluorophenyl)-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: 164259551
• PubChem CID: 6571309

CALCULATED PROPERTIES

• Acid pKa: 15.00399
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2256389
• LogD (pH = 7.4): 3.2256389
• Log P: 3.2256389
• Molar Refractivity: 94.1783 cm^3
• Polarizability: 36.76016 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds