3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-oxadiazole-5-carboxamide

C19H20FN7O5 — CID 50776564

IUPAC3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCn1c(=O)c(-c2noc(C(=O)NCCN3CCOCC3)n2)nn(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C19H20FN7O5/c1-25-18(29)14(23-27(19(25)30)13-4-2-12(20)3-5-13)15-22-17(32-24-15)16(28)21-6-7-26-8-10-31-11-9-26/h2-5H,6-11H2,1H3,(H,21,28)
InChIKeyVMLCJUDQQJRUGC-UHFFFAOYSA-N
MW445.41 g/mol
LogP-0.82
Rot. Bonds6

About 3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-oxadiazole-5-carboxamide

3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 50776564) has the molecular formula C19H20FN7O5 and a molecular weight of 445.41 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID50776564
Molecular FormulaC19H20FN7O5
Molecular Weight445.41 g/mol
Exact Mass445.15
IUPAC Name3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCn1c(=O)c(-c2noc(C(=O)NCCN3CCOCC3)n2)nn(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C19H20FN7O5/c1-25-18(29)14(23-27(19(25)30)13-4-2-12(20)3-5-13)15-22-17(32-24-15)16(28)21-6-7-26-8-10-31-11-9-26/h2-5H,6-11H2,1H3,(H,21,28)
InChIKeyVMLCJUDQQJRUGC-UHFFFAOYSA-N
XLogP-0.82
TPSA137.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.41
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-oxadiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-oxadiazole-5-carboxamide (CID 50776564) is 3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-oxadiazole-5-carboxamide is Cn1c(=O)c(-c2noc(C(=O)NCCN3CCOCC3)n2)nn(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is VMLCJUDQQJRUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN7O5/c1-25-18(29)14(23-27(19(25)30)13-4-2-12(20)3-5-13)15-22-17(32-24-15)16(28)21-6-7-26-8-10-31-11-9-26/h2-5H,6-11H2,1H3,(H,21,28).
What are the key properties of 3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-oxadiazole-5-carboxamide?
3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 445.41 g/mol, XLogP of -0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 50776564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).