2-fluoro-1-[4-(1,4-oxazepan-4-ylmethyl)piperazin-1-yl]ethanone

C12H22FN3O2 — CID 154703107

IUPAC2-fluoro-1-[4-(1,4-oxazepan-4-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(CF)N1CCN(CN2CCCOCC2)CC1
InChIInChI=1S/C12H22FN3O2/c13-10-12(17)16-5-3-15(4-6-16)11-14-2-1-8-18-9-7-14/h1-11H2
InChIKeyQGJKXUBVOWZSGI-UHFFFAOYSA-N
MW259.32 g/mol
LogP-0.22
Rot. Bonds3

About 2-fluoro-1-[4-(1,4-oxazepan-4-ylmethyl)piperazin-1-yl]ethanone

2-fluoro-1-[4-(1,4-oxazepan-4-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 154703107) has the molecular formula C12H22FN3O2 and a molecular weight of 259.32 g/mol. Its IUPAC name is 2-fluoro-1-[4-(1,4-oxazepan-4-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-fluoro-1-[4-(1,4-oxazepan-4-ylmethyl)piperazin-1-yl]ethanone
PubChem CID154703107
Molecular FormulaC12H22FN3O2
Molecular Weight259.32 g/mol
Exact Mass259.17
IUPAC Name2-fluoro-1-[4-(1,4-oxazepan-4-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(CF)N1CCN(CN2CCCOCC2)CC1
InChIInChI=1S/C12H22FN3O2/c13-10-12(17)16-5-3-15(4-6-16)11-14-2-1-8-18-9-7-14/h1-11H2
InChIKeyQGJKXUBVOWZSGI-UHFFFAOYSA-N
XLogP-0.22
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-1-[2-methyl-4-(1,4-oxazepan-4-ylmethyl)piperazin-1-yl]ethanone
CID 154705364
4-(morpholin-4-ylmethyl)morpholine
CID 21839
1-[2-(1,4-oxazepan-4-yl)acetyl]piperidin-4-one
CID 55153337
ethane;1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propan-1-one
CID 145317159
CID 59303797
CID 59303797
2-bromo-1-(1,4-oxazepan-4-yl)ethanone
CID 63679551
3-morpholin-4-yl-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]propan-1-one
CID 71318447
3-amino-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]propan-1-one
CID 119840080
1,3-dimorpholin-4-ylpropan-2-one
CID 139559066
3,3-dimethyl-1-(1,4-oxazepan-4-yl)butan-1-one
CID 58395315
2-[7,14-bis(carboxymethyl)-1,4-dioxa-7,10,14-triazacyclohexadec-10-yl]acetic acid
CID 101053388
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 110422617

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[4-(1,4-oxazepan-4-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-fluoro-1-[4-(1,4-oxazepan-4-ylmethyl)piperazin-1-yl]ethanone (CID 154703107) is 2-fluoro-1-[4-(1,4-oxazepan-4-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-fluoro-1-[4-(1,4-oxazepan-4-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-fluoro-1-[4-(1,4-oxazepan-4-ylmethyl)piperazin-1-yl]ethanone is O=C(CF)N1CCN(CN2CCCOCC2)CC1.
What is the InChIKey of 2-fluoro-1-[4-(1,4-oxazepan-4-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is QGJKXUBVOWZSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FN3O2/c13-10-12(17)16-5-3-15(4-6-16)11-14-2-1-8-18-9-7-14/h1-11H2.
What are the key properties of 2-fluoro-1-[4-(1,4-oxazepan-4-ylmethyl)piperazin-1-yl]ethanone?
2-fluoro-1-[4-(1,4-oxazepan-4-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 259.32 g/mol, XLogP of -0.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[4-(1,4-oxazepan-4-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 154703107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).