1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl]azepan-2-one

C15H25N3O2 — CID 50984780

IUPAC1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl]azepan-2-one
SMILESO=C1CCCCCN1CC(=O)N1[C@H]2CCNC[C@@H]1CC2
InChIInChI=1S/C15H25N3O2/c19-14-4-2-1-3-9-17(14)11-15(20)18-12-5-6-13(18)10-16-8-7-12/h12-13,16H,1-11H2/t12-,13+/m1/s1
InChIKeyHAHXZCIOUKPIPD-OLZOCXBDSA-N
MW279.38 g/mol
LogP0.74
Rot. Bonds2

About 1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl]azepan-2-one

1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl]azepan-2-one (PubChem CID 50984780) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl]azepan-2-one
PubChem CID50984780
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl]azepan-2-one
SMILESO=C1CCCCCN1CC(=O)N1[C@H]2CCNC[C@@H]1CC2
InChIInChI=1S/C15H25N3O2/c19-14-4-2-1-3-9-17(14)11-15(20)18-12-5-6-13(18)10-16-8-7-12/h12-13,16H,1-11H2/t12-,13+/m1/s1
InChIKeyHAHXZCIOUKPIPD-OLZOCXBDSA-N
XLogP0.74
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl]azepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl]azepan-2-one?
The IUPAC name of 1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl]azepan-2-one (CID 50984780) is 1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl]azepan-2-one.
What is the SMILES notation for 1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl]azepan-2-one?
The canonical SMILES for 1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl]azepan-2-one is O=C1CCCCCN1CC(=O)N1[C@H]2CCNC[C@@H]1CC2.
What is the InChIKey of 1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl]azepan-2-one?
The InChIKey is HAHXZCIOUKPIPD-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H25N3O2/c19-14-4-2-1-3-9-17(14)11-15(20)18-12-5-6-13(18)10-16-8-7-12/h12-13,16H,1-11H2/t12-,13+/m1/s1.
What are the key properties of 1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl]azepan-2-one?
1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl]azepan-2-one has a molecular weight of 279.38 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl]azepan-2-one is sourced from PubChem (CID 50984780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).