1-(2-amino-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-3-yl)ethanone

C11H14N2O2 — CID 105458713

IUPAC1-(2-amino-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-3-yl)ethanone
SMILESCC(=O)c1cc2c(nc1N)CCOCC2
InChIInChI=1S/C11H14N2O2/c1-7(14)9-6-8-2-4-15-5-3-10(8)13-11(9)12/h6H,2-5H2,1H3,(H2,12,13)
InChIKeyLXIXLUNYLNFQBN-UHFFFAOYSA-N
MW206.24 g/mol
LogP0.98
Rot. Bonds1

About 1-(2-amino-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-3-yl)ethanone

1-(2-amino-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-3-yl)ethanone (PubChem CID 105458713) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is 1-(2-amino-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-3-yl)ethanone.

Molecular Properties

Compound Name1-(2-amino-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-3-yl)ethanone
PubChem CID105458713
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name1-(2-amino-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-3-yl)ethanone
SMILESCC(=O)c1cc2c(nc1N)CCOCC2
InChIInChI=1S/C11H14N2O2/c1-7(14)9-6-8-2-4-15-5-3-10(8)13-11(9)12/h6H,2-5H2,1H3,(H2,12,13)
InChIKeyLXIXLUNYLNFQBN-UHFFFAOYSA-N
XLogP0.98
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-3-yl)ethanone?
The IUPAC name of 1-(2-amino-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-3-yl)ethanone (CID 105458713) is 1-(2-amino-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-3-yl)ethanone.
What is the SMILES notation for 1-(2-amino-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-3-yl)ethanone?
The canonical SMILES for 1-(2-amino-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-3-yl)ethanone is CC(=O)c1cc2c(nc1N)CCOCC2.
What is the InChIKey of 1-(2-amino-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-3-yl)ethanone?
The InChIKey is LXIXLUNYLNFQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-7(14)9-6-8-2-4-15-5-3-10(8)13-11(9)12/h6H,2-5H2,1H3,(H2,12,13).
What are the key properties of 1-(2-amino-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-3-yl)ethanone?
1-(2-amino-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-3-yl)ethanone has a molecular weight of 206.24 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-3-yl)ethanone is sourced from PubChem (CID 105458713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).