1-[5-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-1-methylpyrrol-3-yl]ethanone

C14H22N2O3 — CID 70727063

IUPAC1-[5-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-1-methylpyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(CN2CCOCC(CO)C2)n(C)c1
InChIInChI=1S/C14H22N2O3/c1-11(18)13-5-14(15(2)7-13)8-16-3-4-19-10-12(6-16)9-17/h5,7,12,17H,3-4,6,8-10H2,1-2H3
InChIKeyNBNONDBITPXOEK-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.67
Rot. Bonds4

About 1-[5-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-1-methylpyrrol-3-yl]ethanone

1-[5-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-1-methylpyrrol-3-yl]ethanone (PubChem CID 70727063) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-[5-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-1-methylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-1-methylpyrrol-3-yl]ethanone
PubChem CID70727063
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name1-[5-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-1-methylpyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(CN2CCOCC(CO)C2)n(C)c1
InChIInChI=1S/C14H22N2O3/c1-11(18)13-5-14(15(2)7-13)8-16-3-4-19-10-12(6-16)9-17/h5,7,12,17H,3-4,6,8-10H2,1-2H3
InChIKeyNBNONDBITPXOEK-UHFFFAOYSA-N
XLogP0.67
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-1-methylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-1-methylpyrrol-3-yl]ethanone (CID 70727063) is 1-[5-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-1-methylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-1-methylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-1-methylpyrrol-3-yl]ethanone is CC(=O)c1cc(CN2CCOCC(CO)C2)n(C)c1.
What is the InChIKey of 1-[5-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-1-methylpyrrol-3-yl]ethanone?
The InChIKey is NBNONDBITPXOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-11(18)13-5-14(15(2)7-13)8-16-3-4-19-10-12(6-16)9-17/h5,7,12,17H,3-4,6,8-10H2,1-2H3.
What are the key properties of 1-[5-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-1-methylpyrrol-3-yl]ethanone?
1-[5-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-1-methylpyrrol-3-yl]ethanone has a molecular weight of 266.34 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-1-methylpyrrol-3-yl]ethanone is sourced from PubChem (CID 70727063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).