(2S)-4-[(2,4-dichlorophenyl)methyl]-13-fluoro-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: 203813
• Molecular Formular: C22H18Cl2FN3O2
• Molecular Mass: 446.3016232
• Monoisotopic Mass: 445.07601041
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)F)CCN1C(=O)CN(C2=O)Cc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)F
• InChI: InChI=1S/C22H18Cl2FN3O2/c1-22-20-15(16-9-14(25)4-5-18(16)26-20)6-7-28(22)19(29)11-27(21(22)30)10-12-2-3-13(23)8-17(12)24/h2-5,8-9,26H,6-7,10-11H2,1H3/t22-/m0/s1
• InChIKey: YFSYPRARVOJRHT-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[(2,4-dichlorophenyl)methyl]-13-fluoro-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-[(2,4-dichlorophenyl)methyl]-13-fluoro-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: 164259723
• PubChem CID: 6571417

CALCULATED PROPERTIES

• Acid pKa: 15.078093
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.739897
• LogD (pH = 7.4): 3.739897
• Log P: 3.739897
• Molar Refractivity: 113.1838 cm^3
• Polarizability: 44.245667 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds