2-[3,5-dichloro-4-[[2-(difluoromethoxymethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C21H13Cl2F2N5O5 — CID 170047103

IUPAC2-[3,5-dichloro-4-[[2-(difluoromethoxymethyl)-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(COC(F)F)C4=O)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H13Cl2F2N5O5/c22-14-6-11(30-21(33)27-18(31)16(8-26)28-30)7-15(23)17(14)35-12-1-2-13-10(5-12)3-4-29(19(13)32)9-34-20(24)25/h1-2,5-7,20H,3-4,9H2,(H,27,31,33)
InChIKeyHVGXVGWEMWYFKE-UHFFFAOYSA-N
MW524.27 g/mol
LogP3.09
Rot. Bonds6

About 2-[3,5-dichloro-4-[[2-(difluoromethoxymethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[[2-(difluoromethoxymethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 170047103) has the molecular formula C21H13Cl2F2N5O5 and a molecular weight of 524.27 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[2-(difluoromethoxymethyl)-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-(difluoromethoxymethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID170047103
Molecular FormulaC21H13Cl2F2N5O5
Molecular Weight524.27 g/mol
Exact Mass523.03
IUPAC Name2-[3,5-dichloro-4-[[2-(difluoromethoxymethyl)-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(COC(F)F)C4=O)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H13Cl2F2N5O5/c22-14-6-11(30-21(33)27-18(31)16(8-26)28-30)7-15(23)17(14)35-12-1-2-13-10(5-12)3-4-29(19(13)32)9-34-20(24)25/h1-2,5-7,20H,3-4,9H2,(H,27,31,33)
InChIKeyHVGXVGWEMWYFKE-UHFFFAOYSA-N
XLogP3.09
TPSA130.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.27
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3,5-dichloro-4-[[2-(difluoromethoxymethyl)-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-(difluoromethoxymethyl)-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-(difluoromethoxymethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 170047103) is 2-[3,5-dichloro-4-[[2-(difluoromethoxymethyl)-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-(difluoromethoxymethyl)-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-(difluoromethoxymethyl)-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(COC(F)F)C4=O)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[[2-(difluoromethoxymethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is HVGXVGWEMWYFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F2N5O5/c22-14-6-11(30-21(33)27-18(31)16(8-26)28-30)7-15(23)17(14)35-12-1-2-13-10(5-12)3-4-29(19(13)32)9-34-20(24)25/h1-2,5-7,20H,3-4,9H2,(H,27,31,33).
What are the key properties of 2-[3,5-dichloro-4-[[2-(difluoromethoxymethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[[2-(difluoromethoxymethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 524.27 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[2-(difluoromethoxymethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 170047103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).