3-(1-azabicyclo[3.2.1]octan-4-ylamino)azepan-2-one

C13H23N3O — CID 105363996

IUPAC3-(1-azabicyclo[3.2.1]octan-4-ylamino)azepan-2-one
SMILESO=C1NCCCCC1NC1CCN2CCC1C2
InChIInChI=1S/C13H23N3O/c17-13-12(3-1-2-6-14-13)15-11-5-8-16-7-4-10(11)9-16/h10-12,15H,1-9H2,(H,14,17)
InChIKeyQFHVPQWCBBJILA-UHFFFAOYSA-N
MW237.35 g/mol
LogP0.34
Rot. Bonds2

About 3-(1-azabicyclo[3.2.1]octan-4-ylamino)azepan-2-one

3-(1-azabicyclo[3.2.1]octan-4-ylamino)azepan-2-one (PubChem CID 105363996) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 3-(1-azabicyclo[3.2.1]octan-4-ylamino)azepan-2-one.

Molecular Properties

Compound Name3-(1-azabicyclo[3.2.1]octan-4-ylamino)azepan-2-one
PubChem CID105363996
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name3-(1-azabicyclo[3.2.1]octan-4-ylamino)azepan-2-one
SMILESO=C1NCCCCC1NC1CCN2CCC1C2
InChIInChI=1S/C13H23N3O/c17-13-12(3-1-2-6-14-13)15-11-5-8-16-7-4-10(11)9-16/h10-12,15H,1-9H2,(H,14,17)
InChIKeyQFHVPQWCBBJILA-UHFFFAOYSA-N
XLogP0.34
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[3.2.1]octan-4-ylamino)azepan-2-one?
The IUPAC name of 3-(1-azabicyclo[3.2.1]octan-4-ylamino)azepan-2-one (CID 105363996) is 3-(1-azabicyclo[3.2.1]octan-4-ylamino)azepan-2-one.
What is the SMILES notation for 3-(1-azabicyclo[3.2.1]octan-4-ylamino)azepan-2-one?
The canonical SMILES for 3-(1-azabicyclo[3.2.1]octan-4-ylamino)azepan-2-one is O=C1NCCCCC1NC1CCN2CCC1C2.
What is the InChIKey of 3-(1-azabicyclo[3.2.1]octan-4-ylamino)azepan-2-one?
The InChIKey is QFHVPQWCBBJILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c17-13-12(3-1-2-6-14-13)15-11-5-8-16-7-4-10(11)9-16/h10-12,15H,1-9H2,(H,14,17).
What are the key properties of 3-(1-azabicyclo[3.2.1]octan-4-ylamino)azepan-2-one?
3-(1-azabicyclo[3.2.1]octan-4-ylamino)azepan-2-one has a molecular weight of 237.35 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[3.2.1]octan-4-ylamino)azepan-2-one is sourced from PubChem (CID 105363996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).