[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone

C17H18N4O3 — CID 94014553

IUPAC[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
SMILESO=C([C@H]1COc2ccccc2O1)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C17H18N4O3/c22-17(15-12-23-13-3-1-2-4-14(13)24-15)21-9-7-20(8-10-21)16-11-18-5-6-19-16/h1-6,11,15H,7-10,12H2/t15-/m1/s1
InChIKeyZDGUPZYTRVEADE-OAHLLOKOSA-N
MW326.36 g/mol
LogP0.97
Rot. Bonds2

About [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone (PubChem CID 94014553) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
PubChem CID94014553
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
SMILESO=C([C@H]1COc2ccccc2O1)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C17H18N4O3/c22-17(15-12-23-13-3-1-2-4-14(13)24-15)21-9-7-20(8-10-21)16-11-18-5-6-19-16/h1-6,11,15H,7-10,12H2/t15-/m1/s1
InChIKeyZDGUPZYTRVEADE-OAHLLOKOSA-N
XLogP0.97
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

1-[(2R)-2-(4-pyrazin-2-ylpiperazine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 51930801
[(2R,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42024666
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 95368525
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122341987
[(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
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111062
2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347640
2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]pyrazine
CID 14371343
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777489
2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 122336682

Frequently Asked Questions

What is the IUPAC name of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone (CID 94014553) is [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone is O=C([C@H]1COc2ccccc2O1)N1CCN(c2cnccn2)CC1.
What is the InChIKey of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
The InChIKey is ZDGUPZYTRVEADE-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18N4O3/c22-17(15-12-23-13-3-1-2-4-14(13)24-15)21-9-7-20(8-10-21)16-11-18-5-6-19-16/h1-6,11,15H,7-10,12H2/t15-/m1/s1.
What are the key properties of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone has a molecular weight of 326.36 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 94014553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).