6-(azepan-4-yloxy)-3,4-dihydro-2H-naphthalen-1-one

C16H21NO2 — CID 21287520

IUPAC6-(azepan-4-yloxy)-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2cc(OC3CCCNCC3)ccc21
InChIInChI=1S/C16H21NO2/c18-16-5-1-3-12-11-14(6-7-15(12)16)19-13-4-2-9-17-10-8-13/h6-7,11,13,17H,1-5,8-10H2
InChIKeyHTQHYRMEZJYNRB-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.73
Rot. Bonds2

About 6-(azepan-4-yloxy)-3,4-dihydro-2H-naphthalen-1-one

6-(azepan-4-yloxy)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 21287520) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 6-(azepan-4-yloxy)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6-(azepan-4-yloxy)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID21287520
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name6-(azepan-4-yloxy)-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2cc(OC3CCCNCC3)ccc21
InChIInChI=1S/C16H21NO2/c18-16-5-1-3-12-11-14(6-7-15(12)16)19-13-4-2-9-17-10-8-13/h6-7,11,13,17H,1-5,8-10H2
InChIKeyHTQHYRMEZJYNRB-UHFFFAOYSA-N
XLogP2.73
TPSA38.33 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 ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(azepan-4-yloxy)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 6-(azepan-4-yloxy)-3,4-dihydro-2H-naphthalen-1-one (CID 21287520) is 6-(azepan-4-yloxy)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 6-(azepan-4-yloxy)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 6-(azepan-4-yloxy)-3,4-dihydro-2H-naphthalen-1-one is O=C1CCCc2cc(OC3CCCNCC3)ccc21.
What is the InChIKey of 6-(azepan-4-yloxy)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is HTQHYRMEZJYNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c18-16-5-1-3-12-11-14(6-7-15(12)16)19-13-4-2-9-17-10-8-13/h6-7,11,13,17H,1-5,8-10H2.
What are the key properties of 6-(azepan-4-yloxy)-3,4-dihydro-2H-naphthalen-1-one?
6-(azepan-4-yloxy)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 259.35 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-4-yloxy)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 21287520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).