6-[2,6-dichloro-4-(5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one

C26H19Cl2FN4O3 — CID 174177598

IUPAC6-[2,6-dichloro-4-(5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESC=C1C=NN(c2cc(Cl)c(Oc3ccc4c(c3)CCN(Cc3ccc(F)cc3)C4=O)c(Cl)c2)C(=O)N1
InChIInChI=1S/C26H19Cl2FN4O3/c1-15-13-30-33(26(35)31-15)19-11-22(27)24(23(28)12-19)36-20-6-7-21-17(10-20)8-9-32(25(21)34)14-16-2-4-18(29)5-3-16/h2-7,10-13H,1,8-9,14H2,(H,31,35)
InChIKeyDXDYGGFSIBOQRC-UHFFFAOYSA-N
MW525.37 g/mol
LogP6.15
Rot. Bonds5

About 6-[2,6-dichloro-4-(5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one

6-[2,6-dichloro-4-(5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 174177598) has the molecular formula C26H19Cl2FN4O3 and a molecular weight of 525.37 g/mol. Its IUPAC name is 6-[2,6-dichloro-4-(5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-[2,6-dichloro-4-(5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID174177598
Molecular FormulaC26H19Cl2FN4O3
Molecular Weight525.37 g/mol
Exact Mass524.08
IUPAC Name6-[2,6-dichloro-4-(5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESC=C1C=NN(c2cc(Cl)c(Oc3ccc4c(c3)CCN(Cc3ccc(F)cc3)C4=O)c(Cl)c2)C(=O)N1
InChIInChI=1S/C26H19Cl2FN4O3/c1-15-13-30-33(26(35)31-15)19-11-22(27)24(23(28)12-19)36-20-6-7-21-17(10-20)8-9-32(25(21)34)14-16-2-4-18(29)5-3-16/h2-7,10-13H,1,8-9,14H2,(H,31,35)
InChIKeyDXDYGGFSIBOQRC-UHFFFAOYSA-N
XLogP6.15
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.37
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[2,6-dichloro-4-(5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3,5-dichloro-4-[[2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
CID 174177577
6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-1-one
CID 162758028
6-(4-amino-2,6-dichlorophenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one
CID 169001978
2-[3,5-dichloro-4-[[2-(2,2-difluoroethoxymethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
CID 174177593
2-[3,5-dichloro-4-[[2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 169002007
6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(3-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 162758055
6-(2,6-dichloro-4-hydrazinylphenoxy)-2-ethyl-3,4-dihydroisoquinolin-1-one
CID 162758049
2-[3,5-dichloro-4-[[1-oxo-2-(pyridin-4-ylmethyl)-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 169002013
N-[[3,5-dichloro-4-[[2-[(3,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]carbamoyl]-2-iminoacetamide
CID 170049620
2-[3,5-dichloro-4-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 169002016
2-[3,5-dichloro-4-[[5-fluoro-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione
CID 170047251
6-[2,6-dichloro-4-(1H-1,2,4-triazin-2-yl)phenoxy]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 175712118

Frequently Asked Questions

What is the IUPAC name of 6-[2,6-dichloro-4-(5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-[2,6-dichloro-4-(5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one (CID 174177598) is 6-[2,6-dichloro-4-(5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-[2,6-dichloro-4-(5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-[2,6-dichloro-4-(5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one is C=C1C=NN(c2cc(Cl)c(Oc3ccc4c(c3)CCN(Cc3ccc(F)cc3)C4=O)c(Cl)c2)C(=O)N1.
What is the InChIKey of 6-[2,6-dichloro-4-(5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is DXDYGGFSIBOQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2FN4O3/c1-15-13-30-33(26(35)31-15)19-11-22(27)24(23(28)12-19)36-20-6-7-21-17(10-20)8-9-32(25(21)34)14-16-2-4-18(29)5-3-16/h2-7,10-13H,1,8-9,14H2,(H,31,35).
What are the key properties of 6-[2,6-dichloro-4-(5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one?
6-[2,6-dichloro-4-(5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 525.37 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-dichloro-4-(5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 174177598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).