Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.

Isoquinolones and derivatives

Organic compounds

Organoheterocyclic compounds

Isoquinolines and derivatives

Isoquinolones and derivatives

Calculated Property

kind Value Source
logP 3.91 ALOGPS
logS -4.6 ALOGPS
Water Solubility 7.47e-03 g/l ALOGPS
logP 3.67 ChemAxon
IUPAC Name 4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[²,⁶.0⁷,¹²]heptadeca-1,3,6,8,12,14,16-heptaen-11-one ChemAxon
Traditional IUPAC Name 4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[²,⁶.0⁷,¹²]heptadeca-1,3,6,8,12,14,16-heptaen-11-one ChemAxon
Molecular Weight 309.3375 ChemAxon
Monoisotopic Weight 309.127740354 ChemAxon
SMILES CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)NC=CC3=C2N1 ChemAxon
Molecular Formula C18H16FN3O ChemAxon
InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22) ChemAxon
Polar Surface Area (PSA) 57.78 ChemAxon
Refractivity 87.16 ChemAxon
Polarizability 32.83 ChemAxon
Rotatable Bond Count 1 ChemAxon
H Bond Acceptor Count 2 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 10.28 ChemAxon
pKa (strongest basic) 3.91 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Tyrosine-protein kinase JAK2 : in Human
  • Death-associated protein kinase 3 : in Human
  • Tyrosine-protein kinase JAK1 : in Human
  • Tyrosine-protein kinase JAK3 : in Human
  • Non-receptor tyrosine-protein kinase TYK2 : in Human