[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone

C18H19N3O3 — CID 51253826

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)N1CCCC1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H19N3O3/c22-18(14-12-19-6-7-20-14)21-8-1-3-15(21)13-4-5-16-17(11-13)24-10-2-9-23-16/h4-7,11-12,15H,1-3,8-10H2
InChIKeyWRHPYTNHZBSKGT-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.62
Rot. Bonds2

About [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone (PubChem CID 51253826) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone
PubChem CID51253826
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)N1CCCC1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H19N3O3/c22-18(14-12-19-6-7-20-14)21-8-1-3-15(21)13-4-5-16-17(11-13)24-10-2-9-23-16/h4-7,11-12,15H,1-3,8-10H2
InChIKeyWRHPYTNHZBSKGT-UHFFFAOYSA-N
XLogP2.62
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 30545726
pyrazin-2-yl-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 24631463
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 95142953
[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-quinoxalin-2-ylmethanone
CID 95286366
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 154750172
[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(8-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 92628267
pyrazin-2-yl-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 110669963
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
CID 94149796
(3,4-difluorophenyl)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
CID 25472534
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 30035788
(3-bromothiophen-2-yl)-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
CID 47040047
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone (CID 51253826) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone is O=C(c1cnccn1)N1CCCC1c1ccc2c(c1)OCCCO2.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone?
The InChIKey is WRHPYTNHZBSKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c22-18(14-12-19-6-7-20-14)21-8-1-3-15(21)13-4-5-16-17(11-13)24-10-2-9-23-16/h4-7,11-12,15H,1-3,8-10H2.
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone has a molecular weight of 325.37 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 51253826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).