3-ethyl-5-[2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,2,4-oxadiazole

C21H24FN5O — CID 53182054

IUPAC3-ethyl-5-[2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,2,4-oxadiazole
SMILESCCc1noc(-c2cccnc2N2CCCN(Cc3ccccc3F)CC2)n1
InChIInChI=1S/C21H24FN5O/c1-2-19-24-21(28-25-19)17-8-5-10-23-20(17)27-12-6-11-26(13-14-27)15-16-7-3-4-9-18(16)22/h3-5,7-10H,2,6,11-15H2,1H3
InChIKeyCJEVYIVGPXDFKX-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.55
Rot. Bonds5

About 3-ethyl-5-[2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,2,4-oxadiazole

3-ethyl-5-[2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,2,4-oxadiazole (PubChem CID 53182054) has the molecular formula C21H24FN5O and a molecular weight of 381.46 g/mol. Its IUPAC name is 3-ethyl-5-[2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-ethyl-5-[2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,2,4-oxadiazole
PubChem CID53182054
Molecular FormulaC21H24FN5O
Molecular Weight381.46 g/mol
Exact Mass381.20
IUPAC Name3-ethyl-5-[2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,2,4-oxadiazole
SMILESCCc1noc(-c2cccnc2N2CCCN(Cc3ccccc3F)CC2)n1
InChIInChI=1S/C21H24FN5O/c1-2-19-24-21(28-25-19)17-8-5-10-23-20(17)27-12-6-11-26(13-14-27)15-16-7-3-4-9-18(16)22/h3-5,7-10H,2,6,11-15H2,1H3
InChIKeyCJEVYIVGPXDFKX-UHFFFAOYSA-N
XLogP3.55
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,2,4-oxadiazole?
The IUPAC name of 3-ethyl-5-[2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,2,4-oxadiazole (CID 53182054) is 3-ethyl-5-[2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-ethyl-5-[2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-ethyl-5-[2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,2,4-oxadiazole is CCc1noc(-c2cccnc2N2CCCN(Cc3ccccc3F)CC2)n1.
What is the InChIKey of 3-ethyl-5-[2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,2,4-oxadiazole?
The InChIKey is CJEVYIVGPXDFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O/c1-2-19-24-21(28-25-19)17-8-5-10-23-20(17)27-12-6-11-26(13-14-27)15-16-7-3-4-9-18(16)22/h3-5,7-10H,2,6,11-15H2,1H3.
What are the key properties of 3-ethyl-5-[2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,2,4-oxadiazole?
3-ethyl-5-[2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,2,4-oxadiazole has a molecular weight of 381.46 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,2,4-oxadiazole is sourced from PubChem (CID 53182054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).