2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one

C22H20N4O4 — CID 126929260

IUPAC2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one
SMILESO=C(C1COc2ccccc2O1)N1CC(Cn2nc(-c3cccnc3)ccc2=O)C1
InChIInChI=1S/C22H20N4O4/c27-21-8-7-17(16-4-3-9-23-10-16)24-26(21)13-15-11-25(12-15)22(28)20-14-29-18-5-1-2-6-19(18)30-20/h1-10,15,20H,11-14H2
InChIKeyJBZCQWJKWKXDGC-UHFFFAOYSA-N
MW404.43 g/mol
LogP1.60
Rot. Bonds4

About 2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one

2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one (PubChem CID 126929260) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one
PubChem CID126929260
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one
SMILESO=C(C1COc2ccccc2O1)N1CC(Cn2nc(-c3cccnc3)ccc2=O)C1
InChIInChI=1S/C22H20N4O4/c27-21-8-7-17(16-4-3-9-23-10-16)24-26(21)13-15-11-25(12-15)22(28)20-14-29-18-5-1-2-6-19(18)30-20/h1-10,15,20H,11-14H2
InChIKeyJBZCQWJKWKXDGC-UHFFFAOYSA-N
XLogP1.60
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one with MolForge

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Related Compounds

2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126863399
2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126928490
2-[[1-(cyclohex-3-ene-1-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one
CID 126929267
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 97121021
2-[[1-(2-methyl-1,3-thiazole-4-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one
CID 126929278
6-pyridin-3-yl-2-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]methyl]pyridazin-3-one
CID 126929268
2-[[1-[(1-methyl-6-oxopiperidin-2-yl)methyl]azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one
CID 126929413
2-[[1-[(1-acetylpyrrolidin-2-yl)methyl]azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one
CID 126929481
2-[[1-(6-methylpyridazin-3-yl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one
CID 126929341
2-[[1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one
CID 126929452
6-pyridin-3-yl-2-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126929576
3-[[1-(3,4-dihydro-2H-chromene-2-carbonyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126942963

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one?
The IUPAC name of 2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one (CID 126929260) is 2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one.
What is the SMILES notation for 2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one?
The canonical SMILES for 2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one is O=C(C1COc2ccccc2O1)N1CC(Cn2nc(-c3cccnc3)ccc2=O)C1.
What is the InChIKey of 2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one?
The InChIKey is JBZCQWJKWKXDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c27-21-8-7-17(16-4-3-9-23-10-16)24-26(21)13-15-11-25(12-15)22(28)20-14-29-18-5-1-2-6-19(18)30-20/h1-10,15,20H,11-14H2.
What are the key properties of 2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one?
2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one has a molecular weight of 404.43 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one is sourced from PubChem (CID 126929260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).