3-(3-fluorophenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one

C20H23FN2O2S — CID 110798624

IUPAC3-(3-fluorophenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCc1cccc(F)c1)N1CCCN(C(=O)Cc2cccs2)CC1
InChIInChI=1S/C20H23FN2O2S/c21-17-5-1-4-16(14-17)7-8-19(24)22-9-3-10-23(12-11-22)20(25)15-18-6-2-13-26-18/h1-2,4-6,13-14H,3,7-12,15H2
InChIKeyNDSRGQYCBCJOSO-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.12
Rot. Bonds5

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

3-(3-fluorophenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 110798624) has the molecular formula C20H23FN2O2S and a molecular weight of 374.48 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID110798624
Molecular FormulaC20H23FN2O2S
Molecular Weight374.48 g/mol
Exact Mass374.15
IUPAC Name3-(3-fluorophenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCc1cccc(F)c1)N1CCCN(C(=O)Cc2cccs2)CC1
InChIInChI=1S/C20H23FN2O2S/c21-17-5-1-4-16(14-17)7-8-19(24)22-9-3-10-23(12-11-22)20(25)15-18-6-2-13-26-18/h1-2,4-6,13-14H,3,7-12,15H2
InChIKeyNDSRGQYCBCJOSO-UHFFFAOYSA-N
XLogP3.12
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
3-(3-fluorophenyl)-1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110670217
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110798701
3-(4-methylphenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798620
3-(3-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110604595
2-(3-fluorophenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 110709212
1-(4-benzoyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one
CID 110798188
1-[4-[3-(3-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797745
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
3-(3-chlorophenyl)-1-[4-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]propan-1-one
CID 110422057
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 110604596

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(3-fluorophenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one (CID 110798624) is 3-(3-fluorophenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-fluorophenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(3-fluorophenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one is O=C(CCc1cccc(F)c1)N1CCCN(C(=O)Cc2cccs2)CC1.
What is the InChIKey of 3-(3-fluorophenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is NDSRGQYCBCJOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2S/c21-17-5-1-4-16(14-17)7-8-19(24)22-9-3-10-23(12-11-22)20(25)15-18-6-2-13-26-18/h1-2,4-6,13-14H,3,7-12,15H2.
What are the key properties of 3-(3-fluorophenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one?
3-(3-fluorophenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 374.48 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 110798624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).