2-[3,5-dichloro-4-[[2-[(5-fluoro-2-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione

C26H19Cl2FN4O4 — CID 162757983

IUPAC2-[3,5-dichloro-4-[[2-[(5-fluoro-2-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESCc1ccc(F)cc1CN1CCc2cc(Oc3c(Cl)cc(-n4ncc(=O)[nH]c4=O)cc3Cl)ccc2C1=O
InChIInChI=1S/C26H19Cl2FN4O4/c1-14-2-3-17(29)8-16(14)13-32-7-6-15-9-19(4-5-20(15)25(32)35)37-24-21(27)10-18(11-22(24)28)33-26(36)31-23(34)12-30-33/h2-5,8-12H,6-7,13H2,1H3,(H,31,34,36)
InChIKeyCVFMVZUSNWGCCI-UHFFFAOYSA-N
MW541.37 g/mol
LogP4.67
Rot. Bonds5

About 2-[3,5-dichloro-4-[[2-[(5-fluoro-2-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione

2-[3,5-dichloro-4-[[2-[(5-fluoro-2-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 162757983) has the molecular formula C26H19Cl2FN4O4 and a molecular weight of 541.37 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[2-[(5-fluoro-2-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[2-[(5-fluoro-2-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione
PubChem CID162757983
Molecular FormulaC26H19Cl2FN4O4
Molecular Weight541.37 g/mol
Exact Mass540.08
IUPAC Name2-[3,5-dichloro-4-[[2-[(5-fluoro-2-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESCc1ccc(F)cc1CN1CCc2cc(Oc3c(Cl)cc(-n4ncc(=O)[nH]c4=O)cc3Cl)ccc2C1=O
InChIInChI=1S/C26H19Cl2FN4O4/c1-14-2-3-17(29)8-16(14)13-32-7-6-15-9-19(4-5-20(15)25(32)35)37-24-21(27)10-18(11-22(24)28)33-26(36)31-23(34)12-30-33/h2-5,8-12H,6-7,13H2,1H3,(H,31,34,36)
InChIKeyCVFMVZUSNWGCCI-UHFFFAOYSA-N
XLogP4.67
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.37
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3,5-dichloro-4-[[2-[(5-fluoro-2-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[2-[(5-fluoro-2-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[[2-[(5-fluoro-2-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione (CID 162757983) is 2-[3,5-dichloro-4-[[2-[(5-fluoro-2-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[[2-[(5-fluoro-2-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[[2-[(5-fluoro-2-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione is Cc1ccc(F)cc1CN1CCc2cc(Oc3c(Cl)cc(-n4ncc(=O)[nH]c4=O)cc3Cl)ccc2C1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[[2-[(5-fluoro-2-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is CVFMVZUSNWGCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2FN4O4/c1-14-2-3-17(29)8-16(14)13-32-7-6-15-9-19(4-5-20(15)25(32)35)37-24-21(27)10-18(11-22(24)28)33-26(36)31-23(34)12-30-33/h2-5,8-12H,6-7,13H2,1H3,(H,31,34,36).
What are the key properties of 2-[3,5-dichloro-4-[[2-[(5-fluoro-2-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[[2-[(5-fluoro-2-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 541.37 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[2-[(5-fluoro-2-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 162757983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).