1-methyl-7-[3-(trifluoromethyl)-1,2-oxazol-4-yl]azepan-2-one

C11H13F3N2O2 — CID 67572201

IUPAC1-methyl-7-[3-(trifluoromethyl)-1,2-oxazol-4-yl]azepan-2-one
SMILESCN1C(=O)CCCCC1c1conc1C(F)(F)F
InChIInChI=1S/C11H13F3N2O2/c1-16-8(4-2-3-5-9(16)17)7-6-18-15-10(7)11(12,13)14/h6,8H,2-5H2,1H3
InChIKeyCKTYCOPWPTYONL-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.77
Rot. Bonds1

About 1-methyl-7-[3-(trifluoromethyl)-1,2-oxazol-4-yl]azepan-2-one

1-methyl-7-[3-(trifluoromethyl)-1,2-oxazol-4-yl]azepan-2-one (PubChem CID 67572201) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is 1-methyl-7-[3-(trifluoromethyl)-1,2-oxazol-4-yl]azepan-2-one.

Molecular Properties

Compound Name1-methyl-7-[3-(trifluoromethyl)-1,2-oxazol-4-yl]azepan-2-one
PubChem CID67572201
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Name1-methyl-7-[3-(trifluoromethyl)-1,2-oxazol-4-yl]azepan-2-one
SMILESCN1C(=O)CCCCC1c1conc1C(F)(F)F
InChIInChI=1S/C11H13F3N2O2/c1-16-8(4-2-3-5-9(16)17)7-6-18-15-10(7)11(12,13)14/h6,8H,2-5H2,1H3
InChIKeyCKTYCOPWPTYONL-UHFFFAOYSA-N
XLogP2.77
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-2-one
CID 24825909
1-methyl-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-2-one;1-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]piperidin-2-one
CID 159415852
14-(2-cyclohexylethyl)-1-methyl-azacyclotetradecan-2-one
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(10aR)-1-methyl-4,5,6,7,8,9,10,10a-octahydrocyclonona[d]imidazol-2-one
CID 146579634
1-methyl-6-[(1R,4R)-1,3,7,7-tetramethyl-2-bicyclo[2.2.1]hept-2-enyl]piperidin-2-one
CID 70864684
1-[3-(1-methylpyrrolidin-2-yl)-4-pyridinyl]pyrrolidin-2-one
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1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone
CID 163340199
(7R)-1-methyl-7-prop-2-enylazepan-2-one
CID 59072764
1-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
CID 12031296
(1R,5R)-2-methyl-2-azabicyclo[3.3.1]nonane-3,8-dione
CID 131019664
2,9-dimethyl-2,9-diazatricyclo[8.4.0.04,7]tetradecane-3,8-dione
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[4-(3-methylpyrazol-1-yl)piperidin-1-yl]-[3-(trifluoromethyl)-1,2-oxazol-4-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-[3-(trifluoromethyl)-1,2-oxazol-4-yl]azepan-2-one?
The IUPAC name of 1-methyl-7-[3-(trifluoromethyl)-1,2-oxazol-4-yl]azepan-2-one (CID 67572201) is 1-methyl-7-[3-(trifluoromethyl)-1,2-oxazol-4-yl]azepan-2-one.
What is the SMILES notation for 1-methyl-7-[3-(trifluoromethyl)-1,2-oxazol-4-yl]azepan-2-one?
The canonical SMILES for 1-methyl-7-[3-(trifluoromethyl)-1,2-oxazol-4-yl]azepan-2-one is CN1C(=O)CCCCC1c1conc1C(F)(F)F.
What is the InChIKey of 1-methyl-7-[3-(trifluoromethyl)-1,2-oxazol-4-yl]azepan-2-one?
The InChIKey is CKTYCOPWPTYONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c1-16-8(4-2-3-5-9(16)17)7-6-18-15-10(7)11(12,13)14/h6,8H,2-5H2,1H3.
What are the key properties of 1-methyl-7-[3-(trifluoromethyl)-1,2-oxazol-4-yl]azepan-2-one?
1-methyl-7-[3-(trifluoromethyl)-1,2-oxazol-4-yl]azepan-2-one has a molecular weight of 262.23 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-[3-(trifluoromethyl)-1,2-oxazol-4-yl]azepan-2-one is sourced from PubChem (CID 67572201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).