azepan-1-yl(1,3-benzodioxol-5-yl)methanone

C14H17NO3 — CID 673374

IUPACazepan-1-yl(1,3-benzodioxol-5-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCCCCC1
InChIInChI=1S/C14H17NO3/c16-14(15-7-3-1-2-4-8-15)11-5-6-12-13(9-11)18-10-17-12/h5-6,9H,1-4,7-8,10H2
InChIKeyABPXISKFLMGPJG-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.43
Rot. Bonds1

About azepan-1-yl(1,3-benzodioxol-5-yl)methanone

azepan-1-yl(1,3-benzodioxol-5-yl)methanone (PubChem CID 673374) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is azepan-1-yl(1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl(1,3-benzodioxol-5-yl)methanone
PubChem CID673374
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nameazepan-1-yl(1,3-benzodioxol-5-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCCCCC1
InChIInChI=1S/C14H17NO3/c16-14(15-7-3-1-2-4-8-15)11-5-6-12-13(9-11)18-10-17-12/h5-6,9H,1-4,7-8,10H2
InChIKeyABPXISKFLMGPJG-UHFFFAOYSA-N
XLogP2.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl(1,3-benzodioxol-5-yl)methanone?
The IUPAC name of azepan-1-yl(1,3-benzodioxol-5-yl)methanone (CID 673374) is azepan-1-yl(1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for azepan-1-yl(1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for azepan-1-yl(1,3-benzodioxol-5-yl)methanone is O=C(c1ccc2c(c1)OCO2)N1CCCCCC1.
What is the InChIKey of azepan-1-yl(1,3-benzodioxol-5-yl)methanone?
The InChIKey is ABPXISKFLMGPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c16-14(15-7-3-1-2-4-8-15)11-5-6-12-13(9-11)18-10-17-12/h5-6,9H,1-4,7-8,10H2.
What are the key properties of azepan-1-yl(1,3-benzodioxol-5-yl)methanone?
azepan-1-yl(1,3-benzodioxol-5-yl)methanone has a molecular weight of 247.29 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl(1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 673374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).