4-[(2-fluorophenyl)methyl]-1-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-5-one

C19H21FN2O2S — CID 26328534

IUPAC4-[(2-fluorophenyl)methyl]-1-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-5-one
SMILESO=C(CCc1cccs1)N1CCC(=O)N(Cc2ccccc2F)CC1
InChIInChI=1S/C19H21FN2O2S/c20-17-6-2-1-4-15(17)14-22-12-11-21(10-9-19(22)24)18(23)8-7-16-5-3-13-25-16/h1-6,13H,7-12,14H2
InChIKeyUZLIRWPCPAHDFT-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.08
Rot. Bonds5

About 4-[(2-fluorophenyl)methyl]-1-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-5-one

4-[(2-fluorophenyl)methyl]-1-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-5-one (PubChem CID 26328534) has the molecular formula C19H21FN2O2S and a molecular weight of 360.45 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl]-1-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl]-1-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-5-one
PubChem CID26328534
Molecular FormulaC19H21FN2O2S
Molecular Weight360.45 g/mol
Exact Mass360.13
IUPAC Name4-[(2-fluorophenyl)methyl]-1-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-5-one
SMILESO=C(CCc1cccs1)N1CCC(=O)N(Cc2ccccc2F)CC1
InChIInChI=1S/C19H21FN2O2S/c20-17-6-2-1-4-15(17)14-22-12-11-21(10-9-19(22)24)18(23)8-7-16-5-3-13-25-16/h1-6,13H,7-12,14H2
InChIKeyUZLIRWPCPAHDFT-UHFFFAOYSA-N
XLogP3.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-fluorophenyl)-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110818292
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110798701
1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110799345
3-(3-fluorophenyl)-1-[4-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]propan-1-one
CID 110604610
1-[2-(2-fluorophenyl)morpholin-4-yl]-3-thiophen-2-ylpropan-1-one
CID 110363977
1-cyclopropyl-4-(3-thiophen-2-ylpropanoyl)piperazin-2-one
CID 110720782
4-[(2-fluorophenyl)methyl]-1-[(2S)-2-methoxy-2-phenylacetyl]-1,4-diazepan-5-one
CID 42499592
1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 43416005
1-(4-fluorophenyl)-4-[4-[(2-methylphenyl)methyl]-5-oxo-1,4-diazepan-1-yl]butane-1,4-dione
CID 42348606
1-[4-(2-oxopropyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110665574
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 70756746
1-[4-(2-phenoxyethyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110638111

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl]-1-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-5-one?
The IUPAC name of 4-[(2-fluorophenyl)methyl]-1-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-5-one (CID 26328534) is 4-[(2-fluorophenyl)methyl]-1-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl]-1-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-[(2-fluorophenyl)methyl]-1-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-5-one is O=C(CCc1cccs1)N1CCC(=O)N(Cc2ccccc2F)CC1.
What is the InChIKey of 4-[(2-fluorophenyl)methyl]-1-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-5-one?
The InChIKey is UZLIRWPCPAHDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2S/c20-17-6-2-1-4-15(17)14-22-12-11-21(10-9-19(22)24)18(23)8-7-16-5-3-13-25-16/h1-6,13H,7-12,14H2.
What are the key properties of 4-[(2-fluorophenyl)methyl]-1-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-5-one?
4-[(2-fluorophenyl)methyl]-1-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-5-one has a molecular weight of 360.45 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl]-1-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-5-one is sourced from PubChem (CID 26328534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).