1-[2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]-2-(3-methoxyphenyl)ethanone

C24H25FN2O3 — CID 46952877

IUPAC1-[2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCCCCC2c2cc(-c3ccc(F)cc3)on2)c1
InChIInChI=1S/C24H25FN2O3/c1-29-20-7-5-6-17(14-20)15-24(28)27-13-4-2-3-8-22(27)21-16-23(30-26-21)18-9-11-19(25)12-10-18/h5-7,9-12,14,16,22H,2-4,8,13,15H2,1H3
InChIKeyOGICQJJKLPIYRF-UHFFFAOYSA-N
MW408.47 g/mol
LogP5.18
Rot. Bonds5

About 1-[2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]-2-(3-methoxyphenyl)ethanone

1-[2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 46952877) has the molecular formula C24H25FN2O3 and a molecular weight of 408.47 g/mol. Its IUPAC name is 1-[2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID46952877
Molecular FormulaC24H25FN2O3
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name1-[2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCCCCC2c2cc(-c3ccc(F)cc3)on2)c1
InChIInChI=1S/C24H25FN2O3/c1-29-20-7-5-6-17(14-20)15-24(28)27-13-4-2-3-8-22(27)21-16-23(30-26-21)18-9-11-19(25)12-10-18/h5-7,9-12,14,16,22H,2-4,8,13,15H2,1H3
InChIKeyOGICQJJKLPIYRF-UHFFFAOYSA-N
XLogP5.18
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.47
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxyphenyl)-1-[2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]ethanone
CID 110219894
1-[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 70850795
2-(3-methoxyphenyl)-1-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone
CID 97346073
1-[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 110266094
2-(3,4-dimethoxyphenyl)-1-[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]ethanone
CID 110219831
1-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 110121360
1-[2-(3-methoxyphenyl)acetyl]azepane-2-carboxylic acid
CID 64559530
(3,5-dimethyl-1,2-oxazol-4-yl)-[(2R)-2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]methanone
CID 92605364
2-(3-methoxyphenyl)-1-[(2R)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
CID 125022669
[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-[2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone
CID 132779752
methyl (2R)-1-[2-(3-methoxyphenyl)acetyl]piperidine-2-carboxylate
CID 79835955
1-[2-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 43421553

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-[2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]-2-(3-methoxyphenyl)ethanone (CID 46952877) is 1-[2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CCCCCC2c2cc(-c3ccc(F)cc3)on2)c1.
What is the InChIKey of 1-[2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is OGICQJJKLPIYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O3/c1-29-20-7-5-6-17(14-20)15-24(28)27-13-4-2-3-8-22(27)21-16-23(30-26-21)18-9-11-19(25)12-10-18/h5-7,9-12,14,16,22H,2-4,8,13,15H2,1H3.
What are the key properties of 1-[2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]-2-(3-methoxyphenyl)ethanone?
1-[2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 408.47 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 46952877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).