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

C26H16Cl2FN5O4 — CID 169002016

IUPAC2-[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
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3ccc4c(c3)CCN(Cc3ccccc3F)C4=O)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C26H16Cl2FN5O4/c27-19-10-16(34-26(37)31-24(35)22(12-30)32-34)11-20(28)23(19)38-17-5-6-18-14(9-17)7-8-33(25(18)36)13-15-3-1-2-4-21(15)29/h1-6,9-11H,7-8,13H2,(H,31,35,37)
InChIKeyYQBGMHRCRKSLSF-UHFFFAOYSA-N
MW552.35 g/mol
LogP4.23
Rot. Bonds5

About 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

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 (PubChem CID 169002016) has the molecular formula C26H16Cl2FN5O4 and a molecular weight of 552.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID169002016
Molecular FormulaC26H16Cl2FN5O4
Molecular Weight552.35 g/mol
Exact Mass551.06
IUPAC Name2-[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
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3ccc4c(c3)CCN(Cc3ccccc3F)C4=O)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C26H16Cl2FN5O4/c27-19-10-16(34-26(37)31-24(35)22(12-30)32-34)11-20(28)23(19)38-17-5-6-18-14(9-17)7-8-33(25(18)36)13-15-3-1-2-4-21(15)29/h1-6,9-11H,7-8,13H2,(H,31,35,37)
InChIKeyYQBGMHRCRKSLSF-UHFFFAOYSA-N
XLogP4.23
TPSA121.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.35
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1nn(-c2cc(Cl)c(Oc3ccc4c(c3)CCN(Cc3ccccc3F)C4=O)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is YQBGMHRCRKSLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl2FN5O4/c27-19-10-16(34-26(37)31-24(35)22(12-30)32-34)11-20(28)23(19)38-17-5-6-18-14(9-17)7-8-33(25(18)36)13-15-3-1-2-4-21(15)29/h1-6,9-11H,7-8,13H2,(H,31,35,37).
What are the key properties of 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?
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 has a molecular weight of 552.35 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169002016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).