4-[4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,4-diazepan-1-yl]benzonitrile

C24H24FN5O2 — CID 55720845

IUPAC4-[4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)CCCc3nc(-c4ccc(F)cc4)no3)CC2)cc1
InChIInChI=1S/C24H24FN5O2/c25-20-9-7-19(8-10-20)24-27-22(32-28-24)3-1-4-23(31)30-14-2-13-29(15-16-30)21-11-5-18(17-26)6-12-21/h5-12H,1-4,13-16H2
InChIKeyJAZKXTJZBRJGTC-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.81
Rot. Bonds6

About 4-[4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,4-diazepan-1-yl]benzonitrile

4-[4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55720845) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is 4-[4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID55720845
Molecular FormulaC24H24FN5O2
Molecular Weight433.49 g/mol
Exact Mass433.19
IUPAC Name4-[4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)CCCc3nc(-c4ccc(F)cc4)no3)CC2)cc1
InChIInChI=1S/C24H24FN5O2/c25-20-9-7-19(8-10-20)24-27-22(32-28-24)3-1-4-23(31)30-14-2-13-29(15-16-30)21-11-5-18(17-26)6-12-21/h5-12H,1-4,13-16H2
InChIKeyJAZKXTJZBRJGTC-UHFFFAOYSA-N
XLogP3.81
TPSA86.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100764370
1-(4-aminopiperidin-1-yl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 119375212
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 8967203
4-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile
CID 55831676
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 51536854
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 9269371
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 39581934
N,N-diethyl-2-[4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]piperazin-1-yl]acetamide
CID 55685644
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylbutan-1-one
CID 119400800
3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 100762680
2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86833388
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 9303326

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,4-diazepan-1-yl]benzonitrile (CID 55720845) is 4-[4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccc(N2CCCN(C(=O)CCCc3nc(-c4ccc(F)cc4)no3)CC2)cc1.
What is the InChIKey of 4-[4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is JAZKXTJZBRJGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O2/c25-20-9-7-19(8-10-20)24-27-22(32-28-24)3-1-4-23(31)30-14-2-13-29(15-16-30)21-11-5-18(17-26)6-12-21/h5-12H,1-4,13-16H2.
What are the key properties of 4-[4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 433.49 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55720845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).