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

C13H24FN3O2 — CID 154705364

IUPAC2-fluoro-1-[2-methyl-4-(1,4-oxazepan-4-ylmethyl)piperazin-1-yl]ethanone
SMILESCC1CN(CN2CCCOCC2)CCN1C(=O)CF
InChIInChI=1S/C13H24FN3O2/c1-12-10-16(4-5-17(12)13(18)9-14)11-15-3-2-7-19-8-6-15/h12H,2-11H2,1H3
InChIKeyJSSNNMFQKCEIRF-UHFFFAOYSA-N
MW273.35 g/mol
LogP0.17
Rot. Bonds3

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

2-fluoro-1-[2-methyl-4-(1,4-oxazepan-4-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 154705364) has the molecular formula C13H24FN3O2 and a molecular weight of 273.35 g/mol. Its IUPAC name is 2-fluoro-1-[2-methyl-4-(1,4-oxazepan-4-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-fluoro-1-[2-methyl-4-(1,4-oxazepan-4-ylmethyl)piperazin-1-yl]ethanone
PubChem CID154705364
Molecular FormulaC13H24FN3O2
Molecular Weight273.35 g/mol
Exact Mass273.19
IUPAC Name2-fluoro-1-[2-methyl-4-(1,4-oxazepan-4-ylmethyl)piperazin-1-yl]ethanone
SMILESCC1CN(CN2CCCOCC2)CCN1C(=O)CF
InChIInChI=1S/C13H24FN3O2/c1-12-10-16(4-5-17(12)13(18)9-14)11-15-3-2-7-19-8-6-15/h12H,2-11H2,1H3
InChIKeyJSSNNMFQKCEIRF-UHFFFAOYSA-N
XLogP0.17
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-1-[4-(1,4-oxazepan-4-ylmethyl)piperazin-1-yl]ethanone
CID 154703107
4-(morpholin-4-ylmethyl)morpholine
CID 21839
4-[(4-methylpiperidin-1-yl)methyl]morpholine
CID 155208667
CID 59303797
CID 59303797
2-chloro-1-(4-ethyl-2-methyl-1,4-diazepan-1-yl)ethanone
CID 130698596
N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]oxane-3-carboxamide
CID 90204998
2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(oxan-4-yl)ethanone
CID 157066265
1-(4-ethyl-2-methylpiperazin-1-yl)propan-1-one;1-(4-ethylpiperazin-1-yl)propan-1-one;methane
CID 161188092
1-(3-methylmorpholin-4-yl)-3-sulfanylpropan-1-one
CID 107022927
6-(1,4-oxazepan-4-yl)hexan-3-one
CID 106801426
4-[(3R)-3-methylmorpholin-4-yl]-4-oxobutanoic acid
CID 93111439
1-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-4-(4-phenylpiperazin-1-yl)butan-1-one
CID 124881894

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[2-methyl-4-(1,4-oxazepan-4-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-fluoro-1-[2-methyl-4-(1,4-oxazepan-4-ylmethyl)piperazin-1-yl]ethanone (CID 154705364) is 2-fluoro-1-[2-methyl-4-(1,4-oxazepan-4-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-fluoro-1-[2-methyl-4-(1,4-oxazepan-4-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-fluoro-1-[2-methyl-4-(1,4-oxazepan-4-ylmethyl)piperazin-1-yl]ethanone is CC1CN(CN2CCCOCC2)CCN1C(=O)CF.
What is the InChIKey of 2-fluoro-1-[2-methyl-4-(1,4-oxazepan-4-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is JSSNNMFQKCEIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24FN3O2/c1-12-10-16(4-5-17(12)13(18)9-14)11-15-3-2-7-19-8-6-15/h12H,2-11H2,1H3.
What are the key properties of 2-fluoro-1-[2-methyl-4-(1,4-oxazepan-4-ylmethyl)piperazin-1-yl]ethanone?
2-fluoro-1-[2-methyl-4-(1,4-oxazepan-4-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 273.35 g/mol, XLogP of 0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[2-methyl-4-(1,4-oxazepan-4-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 154705364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).