2-(4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone

C18H23FN2O3 — CID 110797537

IUPAC2-(4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C18H23FN2O3/c19-15-6-4-14(5-7-15)13-17(22)20-8-2-9-21(11-10-20)18(23)16-3-1-12-24-16/h4-7,16H,1-3,8-13H2
InChIKeyFFCFXPUCEZYICI-UHFFFAOYSA-N
MW334.39 g/mol
LogP1.61
Rot. Bonds3

About 2-(4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone

2-(4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 110797537) has the molecular formula C18H23FN2O3 and a molecular weight of 334.39 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID110797537
Molecular FormulaC18H23FN2O3
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC Name2-(4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C18H23FN2O3/c19-15-6-4-14(5-7-15)13-17(22)20-8-2-9-21(11-10-20)18(23)16-3-1-12-24-16/h4-7,16H,1-3,8-13H2
InChIKeyFFCFXPUCEZYICI-UHFFFAOYSA-N
XLogP1.61
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110797536
2-(3-fluorophenyl)-1-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 124505549
1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 110807177
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 134046835
1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110807200
2-(4-tert-butylphenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 110801219
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
2-(1-methylpyrrol-3-yl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110807199
2-(6-fluoro-1H-indol-3-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 172548059
1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone
CID 51947513
[4-(4-fluorophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 3513759
2-(1-methylpyrrol-3-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 110801246

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 110797537) is 2-(4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone is O=C(Cc1ccc(F)cc1)N1CCCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is FFCFXPUCEZYICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O3/c19-15-6-4-14(5-7-15)13-17(22)20-8-2-9-21(11-10-20)18(23)16-3-1-12-24-16/h4-7,16H,1-3,8-13H2.
What are the key properties of 2-(4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
2-(4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 334.39 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110797537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).