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

C21H21N3O2 — CID 14472865

IUPAC5-methyl-7-phenyl-3-(2,4,6-trimethylphenyl)-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCc1cc(C)c(C2=NOC3C(c4ccccc4)=NN(C)C(=O)C23)c(C)c1
InChIInChI=1S/C21H21N3O2/c1-12-10-13(2)16(14(3)11-12)19-17-20(26-23-19)18(22-24(4)21(17)25)15-8-6-5-7-9-15/h5-11,17,20H,1-4H3
InChIKeyHXDCOVYIHMEATL-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.21
Rot. Bonds2

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

5-methyl-7-phenyl-3-(2,4,6-trimethylphenyl)-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one (PubChem CID 14472865) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 5-methyl-7-phenyl-3-(2,4,6-trimethylphenyl)-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name5-methyl-7-phenyl-3-(2,4,6-trimethylphenyl)-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one
PubChem CID14472865
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name5-methyl-7-phenyl-3-(2,4,6-trimethylphenyl)-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCc1cc(C)c(C2=NOC3C(c4ccccc4)=NN(C)C(=O)C23)c(C)c1
InChIInChI=1S/C21H21N3O2/c1-12-10-13(2)16(14(3)11-12)19-17-20(26-23-19)18(22-24(4)21(17)25)15-8-6-5-7-9-15/h5-11,17,20H,1-4H3
InChIKeyHXDCOVYIHMEATL-UHFFFAOYSA-N
XLogP3.21
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-phenyl-3-(2,4,6-trimethylphenyl)-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 5-methyl-7-phenyl-3-(2,4,6-trimethylphenyl)-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one (CID 14472865) is 5-methyl-7-phenyl-3-(2,4,6-trimethylphenyl)-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 5-methyl-7-phenyl-3-(2,4,6-trimethylphenyl)-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 5-methyl-7-phenyl-3-(2,4,6-trimethylphenyl)-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one is Cc1cc(C)c(C2=NOC3C(c4ccccc4)=NN(C)C(=O)C23)c(C)c1.
What is the InChIKey of 5-methyl-7-phenyl-3-(2,4,6-trimethylphenyl)-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The InChIKey is HXDCOVYIHMEATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-12-10-13(2)16(14(3)11-12)19-17-20(26-23-19)18(22-24(4)21(17)25)15-8-6-5-7-9-15/h5-11,17,20H,1-4H3.
What are the key properties of 5-methyl-7-phenyl-3-(2,4,6-trimethylphenyl)-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one?
5-methyl-7-phenyl-3-(2,4,6-trimethylphenyl)-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one has a molecular weight of 347.42 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-phenyl-3-(2,4,6-trimethylphenyl)-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 14472865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).