2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(azepan-1-yl)ethanone

C21H25FN2O2 — CID 3328103

IUPAC2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(azepan-1-yl)ethanone
SMILESCC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)N2CCCCCC2)c1C
InChIInChI=1S/C21H25FN2O2/c1-15-19(16(2)25)13-20(17-7-9-18(22)10-8-17)24(15)14-21(26)23-11-5-3-4-6-12-23/h7-10,13H,3-6,11-12,14H2,1-2H3
InChIKeyXPUUKEJJYIFARG-UHFFFAOYSA-N
MW356.44 g/mol
LogP4.21
Rot. Bonds4

About 2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(azepan-1-yl)ethanone

2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(azepan-1-yl)ethanone (PubChem CID 3328103) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is 2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(azepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(azepan-1-yl)ethanone
PubChem CID3328103
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(azepan-1-yl)ethanone
SMILESCC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)N2CCCCCC2)c1C
InChIInChI=1S/C21H25FN2O2/c1-15-19(16(2)25)13-20(17-7-9-18(22)10-8-17)24(15)14-21(26)23-11-5-3-4-6-12-23/h7-10,13H,3-6,11-12,14H2,1-2H3
InChIKeyXPUUKEJJYIFARG-UHFFFAOYSA-N
XLogP4.21
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(4-benzylpiperazin-1-yl)ethanone
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CID 4994805
2-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2,5-dimethylpyrrol-1-yl]-1-piperidin-1-ylethanone
CID 53155542
2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 3243313
3-[5-(4-fluorophenyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid
CID 170861249
2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-piperidin-1-ylethanone
CID 744261
2-[4-(4-fluorophenyl)piperidin-1-yl]-1-piperidin-1-ylethanone
CID 16674603
2-(3-acetyl-2-methylindol-1-yl)-1-piperidin-1-ylethanone
CID 3159855
2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,5-dimethylpyrrol-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 53155572
2-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2,5-dimethylpyrrol-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 53155538
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 861157
1-(azepan-1-yl)-2-[4-[5-(4-fluorophenyl)furan-2-carbonyl]piperazin-1-yl]ethanone
CID 35610778

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(azepan-1-yl)ethanone?
The IUPAC name of 2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(azepan-1-yl)ethanone (CID 3328103) is 2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(azepan-1-yl)ethanone.
What is the SMILES notation for 2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(azepan-1-yl)ethanone?
The canonical SMILES for 2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(azepan-1-yl)ethanone is CC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)N2CCCCCC2)c1C.
What is the InChIKey of 2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(azepan-1-yl)ethanone?
The InChIKey is XPUUKEJJYIFARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-15-19(16(2)25)13-20(17-7-9-18(22)10-8-17)24(15)14-21(26)23-11-5-3-4-6-12-23/h7-10,13H,3-6,11-12,14H2,1-2H3.
What are the key properties of 2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(azepan-1-yl)ethanone?
2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(azepan-1-yl)ethanone has a molecular weight of 356.44 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(azepan-1-yl)ethanone is sourced from PubChem (CID 3328103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).