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

C22H26FN5O2 — CID 53155572

IUPAC2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,5-dimethylpyrrol-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCc1cc(-c2nc(-c3ccc(F)cc3)no2)c(C)n1CC(=O)N1CCCN(C)CC1
InChIInChI=1S/C22H26FN5O2/c1-15-13-19(22-24-21(25-30-22)17-5-7-18(23)8-6-17)16(2)28(15)14-20(29)27-10-4-9-26(3)11-12-27/h5-8,13H,4,9-12,14H2,1-3H3
InChIKeyNRHANFIWPCIOLW-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.13
Rot. Bonds4

About 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

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 (PubChem CID 53155572) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,5-dimethylpyrrol-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
PubChem CID53155572
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,5-dimethylpyrrol-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCc1cc(-c2nc(-c3ccc(F)cc3)no2)c(C)n1CC(=O)N1CCCN(C)CC1
InChIInChI=1S/C22H26FN5O2/c1-15-13-19(22-24-21(25-30-22)17-5-7-18(23)8-6-17)16(2)28(15)14-20(29)27-10-4-9-26(3)11-12-27/h5-8,13H,4,9-12,14H2,1-3H3
InChIKeyNRHANFIWPCIOLW-UHFFFAOYSA-N
XLogP3.13
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2,5-dimethylpyrrol-1-yl]-1-piperidin-1-ylethanone
CID 53155542
N-[(2R)-butan-2-yl]-2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,5-dimethylpyrrol-1-yl]acetamide
CID 95098287
N-[(2S)-butan-2-yl]-2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,5-dimethylpyrrol-1-yl]acetamide
CID 95098288
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
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,5-dimethylpyrrol-1-yl]acetamide
CID 53155597
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 78835844
[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]-piperidin-1-ylmethanone
CID 50828633
2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(azepan-1-yl)ethanone
CID 3328103
2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 25238363
(4-ethylpiperazin-1-yl)-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone
CID 50828587
2-[2,5-dimethyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrrol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 53155438
[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 43931674

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2nc(-c3ccc(F)cc3)no2)c(C)n1CC(=O)N1CCCN(C)CC1.
What is the InChIKey of 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?
The InChIKey is NRHANFIWPCIOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2/c1-15-13-19(22-24-21(25-30-22)17-5-7-18(23)8-6-17)16(2)28(15)14-20(29)27-10-4-9-26(3)11-12-27/h5-8,13H,4,9-12,14H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 411.48 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53155572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).