2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one

C26H26FN3O3 — CID 69400620

IUPAC2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one
SMILESCOc1ccccc1-c1c(C)nn(Cc2nc(C)oc2C)c(=O)c1CCc1cccc(F)c1
InChIInChI=1S/C26H26FN3O3/c1-16-25(21-10-5-6-11-24(21)32-4)22(13-12-19-8-7-9-20(27)14-19)26(31)30(29-16)15-23-17(2)33-18(3)28-23/h5-11,14H,12-13,15H2,1-4H3
InChIKeyCKLGCIJMZPNBAS-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.80
Rot. Bonds7

About 2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one

2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one (PubChem CID 69400620) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one
PubChem CID69400620
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one
SMILESCOc1ccccc1-c1c(C)nn(Cc2nc(C)oc2C)c(=O)c1CCc1cccc(F)c1
InChIInChI=1S/C26H26FN3O3/c1-16-25(21-10-5-6-11-24(21)32-4)22(13-12-19-8-7-9-20(27)14-19)26(31)30(29-16)15-23-17(2)33-18(3)28-23/h5-11,14H,12-13,15H2,1-4H3
InChIKeyCKLGCIJMZPNBAS-UHFFFAOYSA-N
XLogP4.80
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one?
The IUPAC name of 2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one (CID 69400620) is 2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one?
The canonical SMILES for 2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one is COc1ccccc1-c1c(C)nn(Cc2nc(C)oc2C)c(=O)c1CCc1cccc(F)c1.
What is the InChIKey of 2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one?
The InChIKey is CKLGCIJMZPNBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-16-25(21-10-5-6-11-24(21)32-4)22(13-12-19-8-7-9-20(27)14-19)26(31)30(29-16)15-23-17(2)33-18(3)28-23/h5-11,14H,12-13,15H2,1-4H3.
What are the key properties of 2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one?
2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one has a molecular weight of 447.51 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one is sourced from PubChem (CID 69400620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).