1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-2-methoxyethanone

C19H22FN3O4 — CID 71836129

IUPAC1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC(c2nc(-c3ccc(F)cc3)no2)C2(CCOCC2)C1
InChIInChI=1S/C19H22FN3O4/c1-25-11-16(24)23-10-15(19(12-23)6-8-26-9-7-19)18-21-17(22-27-18)13-2-4-14(20)5-3-13/h2-5,15H,6-12H2,1H3
InChIKeyGXUZHQIUVQJQTH-UHFFFAOYSA-N
MW375.40 g/mol
LogP2.24
Rot. Bonds4

About 1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-2-methoxyethanone

1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-2-methoxyethanone (PubChem CID 71836129) has the molecular formula C19H22FN3O4 and a molecular weight of 375.40 g/mol. Its IUPAC name is 1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-2-methoxyethanone
PubChem CID71836129
Molecular FormulaC19H22FN3O4
Molecular Weight375.40 g/mol
Exact Mass375.16
IUPAC Name1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC(c2nc(-c3ccc(F)cc3)no2)C2(CCOCC2)C1
InChIInChI=1S/C19H22FN3O4/c1-25-11-16(24)23-10-15(19(12-23)6-8-26-9-7-19)18-21-17(22-27-18)13-2-4-14(20)5-3-13/h2-5,15H,6-12H2,1H3
InChIKeyGXUZHQIUVQJQTH-UHFFFAOYSA-N
XLogP2.24
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyclopentyl-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone
CID 71836160
2-ethyl-1-[(4S)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one
CID 97045306
4-methyl-1-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]pentan-1-one
CID 86771711
1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]-2-(4-methylphenyl)ethanone
CID 71836236
2-(2-methoxyethoxy)-1-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone
CID 91924642
3-(4-fluorophenyl)-5-[(4S,5S)-7-methyl-2-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-4-yl]-1,2,4-oxadiazole
CID 146066251
[4-(aminomethyl)oxan-4-yl]-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 120930110
N-propyl-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decane-2-carboxamide
CID 86771713
1-[3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methoxyethanone
CID 3483132
1-[(3R)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methoxyethanone
CID 812534
1-[(4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]-4-phenylbutan-1-one
CID 95990967
2-methoxy-1-[(3R)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 97456697

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-2-methoxyethanone (CID 71836129) is 1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-2-methoxyethanone is COCC(=O)N1CC(c2nc(-c3ccc(F)cc3)no2)C2(CCOCC2)C1.
What is the InChIKey of 1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-2-methoxyethanone?
The InChIKey is GXUZHQIUVQJQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O4/c1-25-11-16(24)23-10-15(19(12-23)6-8-26-9-7-19)18-21-17(22-27-18)13-2-4-14(20)5-3-13/h2-5,15H,6-12H2,1H3.
What are the key properties of 1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-2-methoxyethanone?
1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-2-methoxyethanone has a molecular weight of 375.40 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-2-methoxyethanone is sourced from PubChem (CID 71836129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).