1-(azepan-1-yl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one

C16H28N2O2 — CID 63768884

IUPAC1-(azepan-1-yl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
SMILESCC(C(=O)N1CCCCCC1)N1C2CCC1CC(O)C2
InChIInChI=1S/C16H28N2O2/c1-12(16(20)17-8-4-2-3-5-9-17)18-13-6-7-14(18)11-15(19)10-13/h12-15,19H,2-11H2,1H3
InChIKeyHPBSHBCCFKDVNC-UHFFFAOYSA-N
MW280.41 g/mol
LogP1.77
Rot. Bonds2

About 1-(azepan-1-yl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one

1-(azepan-1-yl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one (PubChem CID 63768884) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
PubChem CID63768884
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name1-(azepan-1-yl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
SMILESCC(C(=O)N1CCCCCC1)N1C2CCC1CC(O)C2
InChIInChI=1S/C16H28N2O2/c1-12(16(20)17-8-4-2-3-5-9-17)18-13-6-7-14(18)11-15(19)10-13/h12-15,19H,2-11H2,1H3
InChIKeyHPBSHBCCFKDVNC-UHFFFAOYSA-N
XLogP1.77
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one (CID 63768884) is 1-(azepan-1-yl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one is CC(C(=O)N1CCCCCC1)N1C2CCC1CC(O)C2.
What is the InChIKey of 1-(azepan-1-yl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
The InChIKey is HPBSHBCCFKDVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-12(16(20)17-8-4-2-3-5-9-17)18-13-6-7-14(18)11-15(19)10-13/h12-15,19H,2-11H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
1-(azepan-1-yl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one has a molecular weight of 280.41 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one is sourced from PubChem (CID 63768884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).