2-(3-ethyl-1-benzofuran-2-yl)-5-methyl-1,4-oxazepane

C16H21NO2 — CID 83187982

IUPAC2-(3-ethyl-1-benzofuran-2-yl)-5-methyl-1,4-oxazepane
SMILESCCc1c(C2CNC(C)CCO2)oc2ccccc12
InChIInChI=1S/C16H21NO2/c1-3-12-13-6-4-5-7-14(13)19-16(12)15-10-17-11(2)8-9-18-15/h4-7,11,15,17H,3,8-10H2,1-2H3
InChIKeyBMTZXWPTILCFON-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.43
Rot. Bonds2

About 2-(3-ethyl-1-benzofuran-2-yl)-5-methyl-1,4-oxazepane

2-(3-ethyl-1-benzofuran-2-yl)-5-methyl-1,4-oxazepane (PubChem CID 83187982) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(3-ethyl-1-benzofuran-2-yl)-5-methyl-1,4-oxazepane.

Molecular Properties

Compound Name2-(3-ethyl-1-benzofuran-2-yl)-5-methyl-1,4-oxazepane
PubChem CID83187982
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name2-(3-ethyl-1-benzofuran-2-yl)-5-methyl-1,4-oxazepane
SMILESCCc1c(C2CNC(C)CCO2)oc2ccccc12
InChIInChI=1S/C16H21NO2/c1-3-12-13-6-4-5-7-14(13)19-16(12)15-10-17-11(2)8-9-18-15/h4-7,11,15,17H,3,8-10H2,1-2H3
InChIKeyBMTZXWPTILCFON-UHFFFAOYSA-N
XLogP3.43
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-1-benzofuran-2-yl)-5-methyl-1,4-oxazepane?
The IUPAC name of 2-(3-ethyl-1-benzofuran-2-yl)-5-methyl-1,4-oxazepane (CID 83187982) is 2-(3-ethyl-1-benzofuran-2-yl)-5-methyl-1,4-oxazepane.
What is the SMILES notation for 2-(3-ethyl-1-benzofuran-2-yl)-5-methyl-1,4-oxazepane?
The canonical SMILES for 2-(3-ethyl-1-benzofuran-2-yl)-5-methyl-1,4-oxazepane is CCc1c(C2CNC(C)CCO2)oc2ccccc12.
What is the InChIKey of 2-(3-ethyl-1-benzofuran-2-yl)-5-methyl-1,4-oxazepane?
The InChIKey is BMTZXWPTILCFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-3-12-13-6-4-5-7-14(13)19-16(12)15-10-17-11(2)8-9-18-15/h4-7,11,15,17H,3,8-10H2,1-2H3.
What are the key properties of 2-(3-ethyl-1-benzofuran-2-yl)-5-methyl-1,4-oxazepane?
2-(3-ethyl-1-benzofuran-2-yl)-5-methyl-1,4-oxazepane has a molecular weight of 259.35 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-1-benzofuran-2-yl)-5-methyl-1,4-oxazepane is sourced from PubChem (CID 83187982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).