3-(2-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one

C19H25FN2O3 — CID 110797569

IUPAC3-(2-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1F)N1CCCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C19H25FN2O3/c20-16-6-2-1-5-15(16)8-9-18(23)21-10-4-11-22(13-12-21)19(24)17-7-3-14-25-17/h1-2,5-6,17H,3-4,7-14H2
InChIKeyOOIHMMWJQUUQKY-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.00
Rot. Bonds4

About 3-(2-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one

3-(2-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 110797569) has the molecular formula C19H25FN2O3 and a molecular weight of 348.42 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID110797569
Molecular FormulaC19H25FN2O3
Molecular Weight348.42 g/mol
Exact Mass348.18
IUPAC Name3-(2-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1F)N1CCCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C19H25FN2O3/c20-16-6-2-1-5-15(16)8-9-18(23)21-10-4-11-22(13-12-21)19(24)17-7-3-14-25-17/h1-2,5-6,17H,3-4,7-14H2
InChIKeyOOIHMMWJQUUQKY-UHFFFAOYSA-N
XLogP2.00
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110797568
1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110797536
2-(2-chlorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110797575
2-(4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110797537
1-[4-[3-(2-fluorophenyl)propanoyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55802493
2-(3-fluorophenyl)-1-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 124505549
1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 78790937
[4-(2-fluorophenyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 40572583
3-(4-ethylphenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
CID 110366006
N-[(2-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302794
1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796627
3-(2-fluorophenyl)-1-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110809653

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(2-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one (CID 110797569) is 3-(2-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(2-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one is O=C(CCc1ccccc1F)N1CCCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of 3-(2-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is OOIHMMWJQUUQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O3/c20-16-6-2-1-5-15(16)8-9-18(23)21-10-4-11-22(13-12-21)19(24)17-7-3-14-25-17/h1-2,5-6,17H,3-4,7-14H2.
What are the key properties of 3-(2-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
3-(2-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 348.42 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 110797569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).