3-[(5-amino-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]azepan-2-one

C16H22N2O2 — CID 65456101

IUPAC3-[(5-amino-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]azepan-2-one
SMILESNC1CCCc2c(OC3CCCCNC3=O)cccc21
InChIInChI=1S/C16H22N2O2/c17-13-7-3-6-12-11(13)5-4-9-14(12)20-15-8-1-2-10-18-16(15)19/h4-5,9,13,15H,1-3,6-8,10,17H2,(H,18,19)
InChIKeyGLQZRAYODIOSHS-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.07
Rot. Bonds2

About 3-[(5-amino-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]azepan-2-one

3-[(5-amino-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]azepan-2-one (PubChem CID 65456101) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[(5-amino-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]azepan-2-one.

Molecular Properties

Compound Name3-[(5-amino-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]azepan-2-one
PubChem CID65456101
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-[(5-amino-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]azepan-2-one
SMILESNC1CCCc2c(OC3CCCCNC3=O)cccc21
InChIInChI=1S/C16H22N2O2/c17-13-7-3-6-12-11(13)5-4-9-14(12)20-15-8-1-2-10-18-16(15)19/h4-5,9,13,15H,1-3,6-8,10,17H2,(H,18,19)
InChIKeyGLQZRAYODIOSHS-UHFFFAOYSA-N
XLogP2.07
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]azepan-2-one?
The IUPAC name of 3-[(5-amino-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]azepan-2-one (CID 65456101) is 3-[(5-amino-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]azepan-2-one.
What is the SMILES notation for 3-[(5-amino-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]azepan-2-one?
The canonical SMILES for 3-[(5-amino-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]azepan-2-one is NC1CCCc2c(OC3CCCCNC3=O)cccc21.
What is the InChIKey of 3-[(5-amino-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]azepan-2-one?
The InChIKey is GLQZRAYODIOSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c17-13-7-3-6-12-11(13)5-4-9-14(12)20-15-8-1-2-10-18-16(15)19/h4-5,9,13,15H,1-3,6-8,10,17H2,(H,18,19).
What are the key properties of 3-[(5-amino-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]azepan-2-one?
3-[(5-amino-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]azepan-2-one has a molecular weight of 274.36 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]azepan-2-one is sourced from PubChem (CID 65456101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).