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

C25H16Cl2F2N4O4 — CID 162757972

IUPAC2-[3,5-dichloro-4-[[2-[(3,5-difluorophenyl)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)cc2CCN1Cc1cc(F)cc(F)c1
InChIInChI=1S/C25H16Cl2F2N4O4/c26-20-9-17(33-25(36)31-22(34)11-30-33)10-21(27)23(20)37-18-1-2-19-14(7-18)3-4-32(24(19)35)12-13-5-15(28)8-16(29)6-13/h1-2,5-11H,3-4,12H2,(H,31,34,36)
InChIKeyGINBCRPOHNHISK-UHFFFAOYSA-N
MW545.33 g/mol
LogP4.50
Rot. Bonds5

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

2-[3,5-dichloro-4-[[2-[(3,5-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 162757972) has the molecular formula C25H16Cl2F2N4O4 and a molecular weight of 545.33 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[2-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione
PubChem CID162757972
Molecular FormulaC25H16Cl2F2N4O4
Molecular Weight545.33 g/mol
Exact Mass544.05
IUPAC Name2-[3,5-dichloro-4-[[2-[(3,5-difluorophenyl)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)cc2CCN1Cc1cc(F)cc(F)c1
InChIInChI=1S/C25H16Cl2F2N4O4/c26-20-9-17(33-25(36)31-22(34)11-30-33)10-21(27)23(20)37-18-1-2-19-14(7-18)3-4-32(24(19)35)12-13-5-15(28)8-16(29)6-13/h1-2,5-11H,3-4,12H2,(H,31,34,36)
InChIKeyGINBCRPOHNHISK-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-[[2-[(3,5-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione with MolForge

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Related Compounds

2-(3,5-dichloro-4-(4-hydroxy-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenoxy)phenyl)-1,2,4-triazine-3,5(2H,4H)-dione
CID 10279835
5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-[2-(4-fluorophenyl)ethyl]-2-hydroxybenzamide
CID 22339398
2-[3,5-dichloro-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]phenyl]-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione
CID 156144565
6-(2,6-Dichloro-4-hydrazinylphenoxy)-2-[(5-fluoro-2-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 162757973
2-[3,5-Dichloro-4-[[1-oxo-2-(2,2,2-trifluoroethoxymethyl)-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 162757980
6-(2,6-Dichloro-4-hydrazinylphenoxy)-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 162757982
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
2-[3,5-Dichloro-4-[[2-[(3,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione
CID 162757988
6-(2,6-Dichloro-4-hydrazinylphenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one
CID 162757989
6-(2,6-Dichloro-4-hydrazinylphenoxy)-2-[(3,5-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 162757990
6-(2,6-Dichloro-4-hydrazinylphenoxy)-2-[(3,4-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 162757991
2-[3,5-Dichloro-4-[[2-(2,2-difluoroethoxymethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 162757994

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[2-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione (CID 162757972) is 2-[3,5-dichloro-4-[[2-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)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)cc2CCN1Cc1cc(F)cc(F)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[[2-[(3,5-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is GINBCRPOHNHISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2F2N4O4/c26-20-9-17(33-25(36)31-22(34)11-30-33)10-21(27)23(20)37-18-1-2-19-14(7-18)3-4-32(24(19)35)12-13-5-15(28)8-16(29)6-13/h1-2,5-11H,3-4,12H2,(H,31,34,36).
What are the key properties of 2-[3,5-dichloro-4-[[2-[(3,5-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[[2-[(3,5-difluorophenyl)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-[[2-[(3,5-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 162757972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).