1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one

C20H23FN2O2S — CID 110799345

IUPAC1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1CCCN(C(=O)Cc2cccc(F)c2)CC1
InChIInChI=1S/C20H23FN2O2S/c21-17-5-1-4-16(14-17)15-20(25)23-10-3-9-22(11-12-23)19(24)8-7-18-6-2-13-26-18/h1-2,4-6,13-14H,3,7-12,15H2
InChIKeyPHAMFFYHTRXTBM-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.12
Rot. Bonds5

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

1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 110799345) has the molecular formula C20H23FN2O2S and a molecular weight of 374.48 g/mol. Its IUPAC name is 1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
PubChem CID110799345
Molecular FormulaC20H23FN2O2S
Molecular Weight374.48 g/mol
Exact Mass374.15
IUPAC Name1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1CCCN(C(=O)Cc2cccc(F)c2)CC1
InChIInChI=1S/C20H23FN2O2S/c21-17-5-1-4-16(14-17)15-20(25)23-10-3-9-22(11-12-23)19(24)8-7-18-6-2-13-26-18/h1-2,4-6,13-14H,3,7-12,15H2
InChIKeyPHAMFFYHTRXTBM-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

3-(3-fluorophenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798624
3-(3-fluorophenyl)-1-[4-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]propan-1-one
CID 110604610
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110798701
2-(3-fluorophenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 110709212
3-(3-fluorophenyl)-1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110670217
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 70756746
1-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone
CID 119306834
3-(2-fluorophenyl)-1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110666015
3-(3-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110604595
3-(3-chlorophenyl)-1-[4-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]propan-1-one
CID 110422057
7-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]heptan-1-one;hydrochloride
CID 119754789
3-(4-methylphenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798620

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one (CID 110799345) is 1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one is O=C(CCc1cccs1)N1CCCN(C(=O)Cc2cccc(F)c2)CC1.
What is the InChIKey of 1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is PHAMFFYHTRXTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2S/c21-17-5-1-4-16(14-17)15-20(25)23-10-3-9-22(11-12-23)19(24)8-7-18-6-2-13-26-18/h1-2,4-6,13-14H,3,7-12,15H2.
What are the key properties of 1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one?
1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-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 1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 110799345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).