1-[4-[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-1,4-diazepan-1-yl]ethanone

C20H20FN5O2 — CID 29085177

IUPAC1-[4-[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2ccc(-c3nc(-c4ccccc4F)no3)cn2)CC1
InChIInChI=1S/C20H20FN5O2/c1-14(27)25-9-4-10-26(12-11-25)18-8-7-15(13-22-18)20-23-19(24-28-20)16-5-2-3-6-17(16)21/h2-3,5-8,13H,4,9-12H2,1H3
InChIKeyDKLDEMCBLSGDIN-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.00
Rot. Bonds3

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

1-[4-[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 29085177) has the molecular formula C20H20FN5O2 and a molecular weight of 381.41 g/mol. Its IUPAC name is 1-[4-[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
PubChem CID29085177
Molecular FormulaC20H20FN5O2
Molecular Weight381.41 g/mol
Exact Mass381.16
IUPAC Name1-[4-[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2ccc(-c3nc(-c4ccccc4F)no3)cn2)CC1
InChIInChI=1S/C20H20FN5O2/c1-14(27)25-9-4-10-26(12-11-25)18-8-7-15(13-22-18)20-23-19(24-28-20)16-5-2-3-6-17(16)21/h2-3,5-8,13H,4,9-12H2,1H3
InChIKeyDKLDEMCBLSGDIN-UHFFFAOYSA-N
XLogP3.00
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

1,2,4-Oxadiazole, 3,5-bis(3-pyridinyl)-
CID 577830
5-(2-Fluorophenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 2876920
3-(5-Pyridin-3-yl-[1,2,4]oxadiazol-3-yl)-quinolin-2-ol
CID 647656
5-(3-Fluorophenyl)-3-(4-pyridyl)-1,2,4-oxadiazole
CID 1504248
2-[5-(3-Pyridinyl)-1,2,4-oxadiazol-3-yl]pyridine
CID 798247
3-Phenyl-5-(3-pyridyl)-1,2,4-oxadiazole
CID 1122276
(S)-(2,4-difluorophenyl)(3-(3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl)piperidin-1-yl)methanone
CID 15948583
N-[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N',N'-dimethylethane-1,2-diamine
CID 25282110
(1-{5-[3-(Methoxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-2-piperidinyl)methanol
CID 45183809
3-(Methoxymethyl)-5-[6-[2-(methoxymethyl)piperidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole
CID 45186809
[1-[5-[3-(2-Fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidin-2-yl]methanol
CID 45226955
2-[4-(5-{3-[3-(Trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-YL}pyridin-2-YL)piperazin-1-YL]ethanol
CID 70724909

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-1,4-diazepan-1-yl]ethanone (CID 29085177) is 1-[4-[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2ccc(-c3nc(-c4ccccc4F)no3)cn2)CC1.
What is the InChIKey of 1-[4-[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is DKLDEMCBLSGDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2/c1-14(27)25-9-4-10-26(12-11-25)18-8-7-15(13-22-18)20-23-19(24-28-20)16-5-2-3-6-17(16)21/h2-3,5-8,13H,4,9-12H2,1H3.
What are the key properties of 1-[4-[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 381.41 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 29085177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).