3-[3-(3-chloro-2-fluorophenoxy)-6-methylpyridazin-4-yl]-5-[(2,5-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine

C23H22ClFN4O2 — CID 162518545

IUPAC3-[3-(3-chloro-2-fluorophenoxy)-6-methylpyridazin-4-yl]-5-[(2,5-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCc1ccc(C)c(CC2CONC(c3cc(C)nnc3Oc3cccc(Cl)c3F)=N2)c1
InChIInChI=1S/C23H22ClFN4O2/c1-13-7-8-14(2)16(9-13)11-17-12-30-29-22(26-17)18-10-15(3)27-28-23(18)31-20-6-4-5-19(24)21(20)25/h4-10,17H,11-12H2,1-3H3,(H,26,29)
InChIKeyKWBCLHJFQJQNQO-UHFFFAOYSA-N
MW440.91 g/mol
LogP4.88
Rot. Bonds5

About 3-[3-(3-chloro-2-fluorophenoxy)-6-methylpyridazin-4-yl]-5-[(2,5-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine

3-[3-(3-chloro-2-fluorophenoxy)-6-methylpyridazin-4-yl]-5-[(2,5-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine (PubChem CID 162518545) has the molecular formula C23H22ClFN4O2 and a molecular weight of 440.91 g/mol. Its IUPAC name is 3-[3-(3-chloro-2-fluorophenoxy)-6-methylpyridazin-4-yl]-5-[(2,5-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine.

Molecular Properties

Compound Name3-[3-(3-chloro-2-fluorophenoxy)-6-methylpyridazin-4-yl]-5-[(2,5-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine
PubChem CID162518545
Molecular FormulaC23H22ClFN4O2
Molecular Weight440.91 g/mol
Exact Mass440.14
IUPAC Name3-[3-(3-chloro-2-fluorophenoxy)-6-methylpyridazin-4-yl]-5-[(2,5-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCc1ccc(C)c(CC2CONC(c3cc(C)nnc3Oc3cccc(Cl)c3F)=N2)c1
InChIInChI=1S/C23H22ClFN4O2/c1-13-7-8-14(2)16(9-13)11-17-12-30-29-22(26-17)18-10-15(3)27-28-23(18)31-20-6-4-5-19(24)21(20)25/h4-10,17H,11-12H2,1-3H3,(H,26,29)
InChIKeyKWBCLHJFQJQNQO-UHFFFAOYSA-N
XLogP4.88
TPSA68.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-2-fluorophenoxy)-6-methylpyridazin-4-yl]-5-[(2,5-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine?
The IUPAC name of 3-[3-(3-chloro-2-fluorophenoxy)-6-methylpyridazin-4-yl]-5-[(2,5-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine (CID 162518545) is 3-[3-(3-chloro-2-fluorophenoxy)-6-methylpyridazin-4-yl]-5-[(2,5-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine.
What is the SMILES notation for 3-[3-(3-chloro-2-fluorophenoxy)-6-methylpyridazin-4-yl]-5-[(2,5-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine?
The canonical SMILES for 3-[3-(3-chloro-2-fluorophenoxy)-6-methylpyridazin-4-yl]-5-[(2,5-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine is Cc1ccc(C)c(CC2CONC(c3cc(C)nnc3Oc3cccc(Cl)c3F)=N2)c1.
What is the InChIKey of 3-[3-(3-chloro-2-fluorophenoxy)-6-methylpyridazin-4-yl]-5-[(2,5-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine?
The InChIKey is KWBCLHJFQJQNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O2/c1-13-7-8-14(2)16(9-13)11-17-12-30-29-22(26-17)18-10-15(3)27-28-23(18)31-20-6-4-5-19(24)21(20)25/h4-10,17H,11-12H2,1-3H3,(H,26,29).
What are the key properties of 3-[3-(3-chloro-2-fluorophenoxy)-6-methylpyridazin-4-yl]-5-[(2,5-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine?
3-[3-(3-chloro-2-fluorophenoxy)-6-methylpyridazin-4-yl]-5-[(2,5-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine has a molecular weight of 440.91 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chloro-2-fluorophenoxy)-6-methylpyridazin-4-yl]-5-[(2,5-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine is sourced from PubChem (CID 162518545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).