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

C25H16Cl2F2N4O4 — CID 170047251

IUPAC2-[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
SMILESO=C1c2ccc(Oc3c(Cl)cc(-n4ncc(=O)[nH]c4=O)cc3Cl)c(F)c2CCN1Cc1ccc(F)cc1
InChIInChI=1S/C25H16Cl2F2N4O4/c26-18-9-15(33-25(36)31-21(34)11-30-33)10-19(27)23(18)37-20-6-5-17-16(22(20)29)7-8-32(24(17)35)12-13-1-3-14(28)4-2-13/h1-6,9-11H,7-8,12H2,(H,31,34,36)
InChIKeyRWHOOKXCKAEFJW-UHFFFAOYSA-N
MW545.33 g/mol
LogP4.50
Rot. Bonds5

About 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

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 (PubChem CID 170047251) has the molecular formula C25H16Cl2F2N4O4 and a molecular weight of 545.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID170047251
Molecular FormulaC25H16Cl2F2N4O4
Molecular Weight545.33 g/mol
Exact Mass544.05
IUPAC Name2-[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
SMILESO=C1c2ccc(Oc3c(Cl)cc(-n4ncc(=O)[nH]c4=O)cc3Cl)c(F)c2CCN1Cc1ccc(F)cc1
InChIInChI=1S/C25H16Cl2F2N4O4/c26-18-9-15(33-25(36)31-21(34)11-30-33)10-19(27)23(18)37-20-6-5-17-16(22(20)29)7-8-32(24(17)35)12-13-1-3-14(28)4-2-13/h1-6,9-11H,7-8,12H2,(H,31,34,36)
InChIKeyRWHOOKXCKAEFJW-UHFFFAOYSA-N
XLogP4.50
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.33
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1c2ccc(Oc3c(Cl)cc(-n4ncc(=O)[nH]c4=O)cc3Cl)c(F)c2CCN1Cc1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is RWHOOKXCKAEFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2F2N4O4/c26-18-9-15(33-25(36)31-21(34)11-30-33)10-19(27)23(18)37-20-6-5-17-16(22(20)29)7-8-32(24(17)35)12-13-1-3-14(28)4-2-13/h1-6,9-11H,7-8,12H2,(H,31,34,36).
What are the key properties of 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?
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 has a molecular weight of 545.33 g/mol, XLogP of 4.50, 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-[[5-fluoro-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 170047251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).