2-(3-BROMOPHENYL)-6-[(2-HYDROXYETHYL)AMINO]-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE

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 3.5 ALOGPS
logS -4.6 ALOGPS
Water Solubility 1.14e-02 g/l ALOGPS
logP 3.12 ChemAxon
IUPAC Name 3-(3-bromophenyl)-8-[(2-hydroxyethyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione ChemAxon
Traditional IUPAC Name 3-(3-bromophenyl)-8-[(2-hydroxyethyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione ChemAxon
Molecular Weight 411.249 ChemAxon
Monoisotopic Weight 410.026605003 ChemAxon
SMILES OCCNC1=CC=C2C(=O)N(C(=O)C3=CC=CC1=C23)C1=CC(Br)=CC=C1 ChemAxon
Molecular Formula C20H15BrN2O3 ChemAxon
InChI InChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2 ChemAxon
InChIKey InChIKey=JZCUVYNOSDWORZ-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 69.64 ChemAxon
Refractivity 104.55 ChemAxon
Polarizability 39.52 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 15.59 ChemAxon
pKa (strongest basic) 2.24 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

  • Genome polyprotein : in HCV
  • Genome polyprotein : in HCV