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

C23H17Cl2F2N5O4 — CID 174177593

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

2-[3,5-dichloro-4-[[2-(2,2-difluoroethoxymethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile (PubChem CID 174177593) has the molecular formula C23H17Cl2F2N5O4 and a molecular weight of 536.32 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[2-(2,2-difluoroethoxymethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[3,5-dichloro-4-[[2-(2,2-difluoroethoxymethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
• PubChem CID: 174177593
• Molecular Formula: C23H17Cl2F2N5O4
• Molecular Weight: 536.32 g/mol
• Exact Mass: 535.06
• IUPAC Name: 2-[3,5-dichloro-4-[[2-(2,2-difluoroethoxymethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
• SMILES: C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc4c(c3)CCN(COCC(F)F)C4=O)c(Cl)c2)N=C1C#N
• InChI: InChI=1S/C23H17Cl2F2N5O4/c1-12-19(9-28)30-32(23(34)29-12)14-7-17(24)21(18(25)8-14)36-15-2-3-16-13(6-15)4-5-31(22(16)33)11-35-10-20(26)27/h2-3,6-8,20H,1,4-5,10-11H2,(H,29,34)
• InChIKey: JCZZJURYOMKMNR-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 107.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.32
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-5-methylidene-3-oxo-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]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile (CID 174177593) is 2-[3,5-dichloro-4-[[2-(2,2-difluoroethoxymethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-5-methylidene-3-oxo-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]-5-methylidene-3-oxo-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]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile is C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc4c(c3)CCN(COCC(F)F)C4=O)c(Cl)c2)N=C1C#N.

What is the InChIKey of 2-[3,5-dichloro-4-[[2-(2,2-difluoroethoxymethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?

The InChIKey is JCZZJURYOMKMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F2N5O4/c1-12-19(9-28)30-32(23(34)29-12)14-7-17(24)21(18(25)8-14)36-15-2-3-16-13(6-15)4-5-31(22(16)33)11-35-10-20(26)27/h2-3,6-8,20H,1,4-5,10-11H2,(H,29,34).

What are the key properties of 2-[3,5-dichloro-4-[[2-(2,2-difluoroethoxymethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?

2-[3,5-dichloro-4-[[2-(2,2-difluoroethoxymethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 536.32 g/mol, XLogP of 4.95, 7 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-(2,2-difluoroethoxymethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 174177593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).