2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide

C21H18N4O4 — CID 53056462

IUPAC2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide
SMILESCOc1ccc(-c2nn(CC(=O)Nc3ccccc3)c(=O)c3noc(C)c23)cc1
InChIInChI=1S/C21H18N4O4/c1-13-18-19(14-8-10-16(28-2)11-9-14)23-25(21(27)20(18)24-29-13)12-17(26)22-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,22,26)
InChIKeyKSYXPCWJNABNNR-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.01
Rot. Bonds5

About 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide

2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide (PubChem CID 53056462) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide
PubChem CID53056462
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide
SMILESCOc1ccc(-c2nn(CC(=O)Nc3ccccc3)c(=O)c3noc(C)c23)cc1
InChIInChI=1S/C21H18N4O4/c1-13-18-19(14-8-10-16(28-2)11-9-14)23-25(21(27)20(18)24-29-13)12-17(26)22-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,22,26)
InChIKeyKSYXPCWJNABNNR-UHFFFAOYSA-N
XLogP3.01
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide?
The IUPAC name of 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide (CID 53056462) is 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide is COc1ccc(-c2nn(CC(=O)Nc3ccccc3)c(=O)c3noc(C)c23)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide?
The InChIKey is KSYXPCWJNABNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-13-18-19(14-8-10-16(28-2)11-9-14)23-25(21(27)20(18)24-29-13)12-17(26)22-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,22,26).
What are the key properties of 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide?
2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide has a molecular weight of 390.40 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide is sourced from PubChem (CID 53056462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).