1-[4-[difluoro(1,4-oxazepan-4-yl)methyl]piperazin-1-yl]ethanone

C12H21F2N3O2 — CID 154724501

IUPAC1-[4-[difluoro(1,4-oxazepan-4-yl)methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(F)(F)N2CCCOCC2)CC1
InChIInChI=1S/C12H21F2N3O2/c1-11(18)15-4-6-17(7-5-15)12(13,14)16-3-2-9-19-10-8-16/h2-10H2,1H3
InChIKeyFNQGHSQYRYDXQW-UHFFFAOYSA-N
MW277.31 g/mol
LogP0.42
Rot. Bonds2

About 1-[4-[difluoro(1,4-oxazepan-4-yl)methyl]piperazin-1-yl]ethanone

1-[4-[difluoro(1,4-oxazepan-4-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 154724501) has the molecular formula C12H21F2N3O2 and a molecular weight of 277.31 g/mol. Its IUPAC name is 1-[4-[difluoro(1,4-oxazepan-4-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[difluoro(1,4-oxazepan-4-yl)methyl]piperazin-1-yl]ethanone
PubChem CID154724501
Molecular FormulaC12H21F2N3O2
Molecular Weight277.31 g/mol
Exact Mass277.16
IUPAC Name1-[4-[difluoro(1,4-oxazepan-4-yl)methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(F)(F)N2CCCOCC2)CC1
InChIInChI=1S/C12H21F2N3O2/c1-11(18)15-4-6-17(7-5-15)12(13,14)16-3-2-9-19-10-8-16/h2-10H2,1H3
InChIKeyFNQGHSQYRYDXQW-UHFFFAOYSA-N
XLogP0.42
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[difluoro(1,4-oxazepan-4-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[difluoro(1,4-oxazepan-4-yl)methyl]piperazin-1-yl]ethanone (CID 154724501) is 1-[4-[difluoro(1,4-oxazepan-4-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[difluoro(1,4-oxazepan-4-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[difluoro(1,4-oxazepan-4-yl)methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(F)(F)N2CCCOCC2)CC1.
What is the InChIKey of 1-[4-[difluoro(1,4-oxazepan-4-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is FNQGHSQYRYDXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N3O2/c1-11(18)15-4-6-17(7-5-15)12(13,14)16-3-2-9-19-10-8-16/h2-10H2,1H3.
What are the key properties of 1-[4-[difluoro(1,4-oxazepan-4-yl)methyl]piperazin-1-yl]ethanone?
1-[4-[difluoro(1,4-oxazepan-4-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 277.31 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[difluoro(1,4-oxazepan-4-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 154724501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).