3-(6,6-difluoro-1,4-oxazepan-4-yl)-N-methylpropanamide

C9H16F2N2O2 — CID 126783848

IUPAC3-(6,6-difluoro-1,4-oxazepan-4-yl)-N-methylpropanamide
SMILESCNC(=O)CCN1CCOCC(F)(F)C1
InChIInChI=1S/C9H16F2N2O2/c1-12-8(14)2-3-13-4-5-15-7-9(10,11)6-13/h2-7H2,1H3,(H,12,14)
InChIKeyATFIKRUHOAZCIF-UHFFFAOYSA-N
MW222.23 g/mol
LogP0.09
Rot. Bonds3

About 3-(6,6-difluoro-1,4-oxazepan-4-yl)-N-methylpropanamide

3-(6,6-difluoro-1,4-oxazepan-4-yl)-N-methylpropanamide (PubChem CID 126783848) has the molecular formula C9H16F2N2O2 and a molecular weight of 222.23 g/mol. Its IUPAC name is 3-(6,6-difluoro-1,4-oxazepan-4-yl)-N-methylpropanamide.

Molecular Properties

Compound Name3-(6,6-difluoro-1,4-oxazepan-4-yl)-N-methylpropanamide
PubChem CID126783848
Molecular FormulaC9H16F2N2O2
Molecular Weight222.23 g/mol
Exact Mass222.12
IUPAC Name3-(6,6-difluoro-1,4-oxazepan-4-yl)-N-methylpropanamide
SMILESCNC(=O)CCN1CCOCC(F)(F)C1
InChIInChI=1S/C9H16F2N2O2/c1-12-8(14)2-3-13-4-5-15-7-9(10,11)6-13/h2-7H2,1H3,(H,12,14)
InChIKeyATFIKRUHOAZCIF-UHFFFAOYSA-N
XLogP0.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6,6-difluoro-1,4-oxazepan-4-yl)-N-methylpropanamide?
The IUPAC name of 3-(6,6-difluoro-1,4-oxazepan-4-yl)-N-methylpropanamide (CID 126783848) is 3-(6,6-difluoro-1,4-oxazepan-4-yl)-N-methylpropanamide.
What is the SMILES notation for 3-(6,6-difluoro-1,4-oxazepan-4-yl)-N-methylpropanamide?
The canonical SMILES for 3-(6,6-difluoro-1,4-oxazepan-4-yl)-N-methylpropanamide is CNC(=O)CCN1CCOCC(F)(F)C1.
What is the InChIKey of 3-(6,6-difluoro-1,4-oxazepan-4-yl)-N-methylpropanamide?
The InChIKey is ATFIKRUHOAZCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O2/c1-12-8(14)2-3-13-4-5-15-7-9(10,11)6-13/h2-7H2,1H3,(H,12,14).
What are the key properties of 3-(6,6-difluoro-1,4-oxazepan-4-yl)-N-methylpropanamide?
3-(6,6-difluoro-1,4-oxazepan-4-yl)-N-methylpropanamide has a molecular weight of 222.23 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,6-difluoro-1,4-oxazepan-4-yl)-N-methylpropanamide is sourced from PubChem (CID 126783848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).