2,3-dihydro-1,4-benzodioxin-3-yl-(3-pyridazin-3-yloxypiperidin-1-yl)methanone

C18H19N3O4 — CID 91627675

IUPAC2,3-dihydro-1,4-benzodioxin-3-yl-(3-pyridazin-3-yloxypiperidin-1-yl)methanone
SMILESO=C(C1COc2ccccc2O1)N1CCCC(Oc2cccnn2)C1
InChIInChI=1S/C18H19N3O4/c22-18(16-12-23-14-6-1-2-7-15(14)25-16)21-10-4-5-13(11-21)24-17-8-3-9-19-20-17/h1-3,6-9,13,16H,4-5,10-12H2
InChIKeyCKBCKFWMCGLFDI-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.69
Rot. Bonds3

About 2,3-dihydro-1,4-benzodioxin-3-yl-(3-pyridazin-3-yloxypiperidin-1-yl)methanone

2,3-dihydro-1,4-benzodioxin-3-yl-(3-pyridazin-3-yloxypiperidin-1-yl)methanone (PubChem CID 91627675) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl-(3-pyridazin-3-yloxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-yl-(3-pyridazin-3-yloxypiperidin-1-yl)methanone
PubChem CID91627675
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-yl-(3-pyridazin-3-yloxypiperidin-1-yl)methanone
SMILESO=C(C1COc2ccccc2O1)N1CCCC(Oc2cccnn2)C1
InChIInChI=1S/C18H19N3O4/c22-18(16-12-23-14-6-1-2-7-15(14)25-16)21-10-4-5-13(11-21)24-17-8-3-9-19-20-17/h1-3,6-9,13,16H,4-5,10-12H2
InChIKeyCKBCKFWMCGLFDI-UHFFFAOYSA-N
XLogP1.69
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-dihydro-1,4-benzodioxin-3-yl-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 122257880
3-[(3S)-1-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 100650116
1-[4-[(3R)-3-pyridazin-3-yloxypiperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 100638372
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 93032725
[(3R)-3-aminopiperidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 86318992
furan-3-yl-[(3R)-3-pyridazin-3-yloxypiperidin-1-yl]methanone
CID 100639672
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
2-cyclopentyl-1-[(3S)-3-pyridazin-3-yloxypiperidin-1-yl]ethanone
CID 100638394
[(3R)-3-(aminomethyl)piperidin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 86325084
3-[(3S)-1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 100754859
(4-methylphenyl)-[(3S)-3-pyridazin-3-yloxypiperidin-1-yl]methanone
CID 100638429

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-(3-pyridazin-3-yloxypiperidin-1-yl)methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-(3-pyridazin-3-yloxypiperidin-1-yl)methanone (CID 91627675) is 2,3-dihydro-1,4-benzodioxin-3-yl-(3-pyridazin-3-yloxypiperidin-1-yl)methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-yl-(3-pyridazin-3-yloxypiperidin-1-yl)methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl-(3-pyridazin-3-yloxypiperidin-1-yl)methanone is O=C(C1COc2ccccc2O1)N1CCCC(Oc2cccnn2)C1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl-(3-pyridazin-3-yloxypiperidin-1-yl)methanone?
The InChIKey is CKBCKFWMCGLFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c22-18(16-12-23-14-6-1-2-7-15(14)25-16)21-10-4-5-13(11-21)24-17-8-3-9-19-20-17/h1-3,6-9,13,16H,4-5,10-12H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl-(3-pyridazin-3-yloxypiperidin-1-yl)methanone?
2,3-dihydro-1,4-benzodioxin-3-yl-(3-pyridazin-3-yloxypiperidin-1-yl)methanone has a molecular weight of 341.37 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-yl-(3-pyridazin-3-yloxypiperidin-1-yl)methanone is sourced from PubChem (CID 91627675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).