1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline

Status : experimental

Description

1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline is a solid. This compound belongs to the isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. This medication is known to target mitogen-activated protein kinase 10.

Chemical Classification

This compound belongs to the class of organic compounds known as dihydroisoquinolines. These are isoquinoline derivatives where exactly two carbon atoms joined by an aromatic bond are linked with a hydrogen atom each, resulting in a CC single bond.

Dihydroisoquinolines

Organic compounds

Organoheterocyclic compounds

Dihydroisoquinolines

Calculated Property

kind Value Source
logP 5.32 ALOGPS
logS -5.8 ALOGPS
Water Solubility 5.39e-04 g/l ALOGPS
logP 4.92 ChemAxon
IUPAC Name 1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline ChemAxon
Traditional IUPAC Name 1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline ChemAxon
Molecular Weight 350.638 ChemAxon
Monoisotopic Weight 348.986904397 ChemAxon
SMILES COC1=CC2=C(C=C1Cl)C(=NCC2)C1=CC=CC(Br)=C1 ChemAxon
Molecular Formula C16H13BrClNO ChemAxon
InChI InChI=1S/C16H13BrClNO/c1-20-15-8-10-5-6-19-16(13(10)9-14(15)18)11-3-2-4-12(17)7-11/h2-4,7-9H,5-6H2,1H3 ChemAxon
InChIKey InChIKey=IKGXHBGCVQTQBH-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 21.59 ChemAxon
Refractivity 85.79 ChemAxon
Polarizability 32.32 ChemAxon
Rotatable Bond Count 2 ChemAxon
H Bond Acceptor Count 2 ChemAxon
H Bond Donor Count 0 ChemAxon
pKa (strongest basic) 5.21 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Mitogen-activated protein kinase 10 : in Human