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

C22H15Cl2F2N5O5 — CID 162757994

IUPAC2-[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
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3ccc4c(c3)CCN(COCC(F)F)C4=O)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H15Cl2F2N5O5/c23-15-6-12(31-22(34)28-20(32)17(8-27)29-31)7-16(24)19(15)36-13-1-2-14-11(5-13)3-4-30(21(14)33)10-35-9-18(25)26/h1-2,5-7,18H,3-4,9-10H2,(H,28,32,34)
InChIKeyAWOCUROGQUPOAV-UHFFFAOYSA-N
MW538.29 g/mol
LogP3.13
Rot. Bonds7

About 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

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 (PubChem CID 162757994) has the molecular formula C22H15Cl2F2N5O5 and a molecular weight of 538.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID162757994
Molecular FormulaC22H15Cl2F2N5O5
Molecular Weight538.29 g/mol
Exact Mass537.04
IUPAC Name2-[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
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3ccc4c(c3)CCN(COCC(F)F)C4=O)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H15Cl2F2N5O5/c23-15-6-12(31-22(34)28-20(32)17(8-27)29-31)7-16(24)19(15)36-13-1-2-14-11(5-13)3-4-30(21(14)33)10-35-9-18(25)26/h1-2,5-7,18H,3-4,9-10H2,(H,28,32,34)
InChIKeyAWOCUROGQUPOAV-UHFFFAOYSA-N
XLogP3.13
TPSA130.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.29
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1nn(-c2cc(Cl)c(Oc3ccc4c(c3)CCN(COCC(F)F)C4=O)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is AWOCUROGQUPOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F2N5O5/c23-15-6-12(31-22(34)28-20(32)17(8-27)29-31)7-16(24)19(15)36-13-1-2-14-11(5-13)3-4-30(21(14)33)10-35-9-18(25)26/h1-2,5-7,18H,3-4,9-10H2,(H,28,32,34).
What are the key properties of 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?
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 has a molecular weight of 538.29 g/mol, XLogP of 3.13, 7 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-(2,2-difluoroethoxymethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 162757994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).