3-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-5-methyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one

C21H21N3O3 — CID 5304279

IUPAC3-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-5-methyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCOc1ccc(C2=NN(C)C(=O)C3C(c4c(C)cccc4C)=NOC23)cc1
InChIInChI=1S/C21H21N3O3/c1-12-6-5-7-13(2)16(12)19-17-20(27-23-19)18(22-24(3)21(17)25)14-8-10-15(26-4)11-9-14/h5-11,17,20H,1-4H3
InChIKeyKHDSHJXFOUJRFL-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.91
Rot. Bonds3

About 3-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-5-methyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one

3-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-5-methyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one (PubChem CID 5304279) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-5-methyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-5-methyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one
PubChem CID5304279
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name3-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-5-methyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCOc1ccc(C2=NN(C)C(=O)C3C(c4c(C)cccc4C)=NOC23)cc1
InChIInChI=1S/C21H21N3O3/c1-12-6-5-7-13(2)16(12)19-17-20(27-23-19)18(22-24(3)21(17)25)14-8-10-15(26-4)11-9-14/h5-11,17,20H,1-4H3
InChIKeyKHDSHJXFOUJRFL-UHFFFAOYSA-N
XLogP2.91
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-5-methyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 3-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-5-methyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one (CID 5304279) is 3-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-5-methyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-5-methyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 3-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-5-methyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one is COc1ccc(C2=NN(C)C(=O)C3C(c4c(C)cccc4C)=NOC23)cc1.
What is the InChIKey of 3-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-5-methyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The InChIKey is KHDSHJXFOUJRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-12-6-5-7-13(2)16(12)19-17-20(27-23-19)18(22-24(3)21(17)25)14-8-10-15(26-4)11-9-14/h5-11,17,20H,1-4H3.
What are the key properties of 3-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-5-methyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one?
3-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-5-methyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one has a molecular weight of 363.42 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-5-methyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 5304279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).