5-[[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole

C16H22FN5O2 — CID 133337586

IUPAC5-[[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole
SMILESCOC(C)c1noc(CN2CCCN(c3cccc(F)n3)CC2)n1
InChIInChI=1S/C16H22FN5O2/c1-12(23-2)16-19-15(24-20-16)11-21-7-4-8-22(10-9-21)14-6-3-5-13(17)18-14/h3,5-6,12H,4,7-11H2,1-2H3
InChIKeyLSJCPGPZGAXZFN-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.02
Rot. Bonds5

About 5-[[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole

5-[[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole (PubChem CID 133337586) has the molecular formula C16H22FN5O2 and a molecular weight of 335.38 g/mol. Its IUPAC name is 5-[[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole
PubChem CID133337586
Molecular FormulaC16H22FN5O2
Molecular Weight335.38 g/mol
Exact Mass335.18
IUPAC Name5-[[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole
SMILESCOC(C)c1noc(CN2CCCN(c3cccc(F)n3)CC2)n1
InChIInChI=1S/C16H22FN5O2/c1-12(23-2)16-19-15(24-20-16)11-21-7-4-8-22(10-9-21)14-6-3-5-13(17)18-14/h3,5-6,12H,4,7-11H2,1-2H3
InChIKeyLSJCPGPZGAXZFN-UHFFFAOYSA-N
XLogP2.02
TPSA67.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole (CID 133337586) is 5-[[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole is COC(C)c1noc(CN2CCCN(c3cccc(F)n3)CC2)n1.
What is the InChIKey of 5-[[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole?
The InChIKey is LSJCPGPZGAXZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5O2/c1-12(23-2)16-19-15(24-20-16)11-21-7-4-8-22(10-9-21)14-6-3-5-13(17)18-14/h3,5-6,12H,4,7-11H2,1-2H3.
What are the key properties of 5-[[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole?
5-[[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole has a molecular weight of 335.38 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 133337586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).