(2S)-4-[(4-fluorophenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 191061
• Molecular Formular: C22H20FN3O2
• Molecular Mass: 377.4115032
• Monoisotopic Mass: 377.15395512
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)Cc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C22H20FN3O2/c1-22-20-17(16-4-2-3-5-18(16)24-20)10-11-26(22)19(27)13-25(21(22)28)12-14-6-8-15(23)9-7-14/h2-9,24H,10-13H2,1H3/t22-/m0/s1
• InChIKey: KKMLPOKPALJSRV-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[(4-fluorophenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-4-[(4-fluorophenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164246971
• PubChem CID: 6570141

CALCULATED PROPERTIES

• Acid pKa: 15.005488
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5318077
• LogD (pH = 7.4): 2.5318077
• Log P: 2.5318077
• Molar Refractivity: 103.5742 cm^3
• Polarizability: 40.454887 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds