1-[6-(3-fluoro-4-methylphenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone

C21H22FNO3 — CID 126470844

IUPAC1-[6-(3-fluoro-4-methylphenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)OCc1cc(-c3ccc(C)c(F)c3)ccc1O2
InChIInChI=1S/C21H22FNO3/c1-14-3-4-17(12-19(14)22)16-5-6-20-18(11-16)13-25-21(26-20)7-9-23(10-8-21)15(2)24/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyOBVQAAMIKBTNON-UHFFFAOYSA-N
MW355.41 g/mol
LogP4.05
Rot. Bonds1

About 1-[6-(3-fluoro-4-methylphenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone

1-[6-(3-fluoro-4-methylphenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone (PubChem CID 126470844) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is 1-[6-(3-fluoro-4-methylphenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone.

Molecular Properties

Compound Name1-[6-(3-fluoro-4-methylphenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone
PubChem CID126470844
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Name1-[6-(3-fluoro-4-methylphenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)OCc1cc(-c3ccc(C)c(F)c3)ccc1O2
InChIInChI=1S/C21H22FNO3/c1-14-3-4-17(12-19(14)22)16-5-6-20-18(11-16)13-25-21(26-20)7-9-23(10-8-21)15(2)24/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyOBVQAAMIKBTNON-UHFFFAOYSA-N
XLogP4.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-fluoro-4-methylphenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone?
The IUPAC name of 1-[6-(3-fluoro-4-methylphenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone (CID 126470844) is 1-[6-(3-fluoro-4-methylphenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone.
What is the SMILES notation for 1-[6-(3-fluoro-4-methylphenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone?
The canonical SMILES for 1-[6-(3-fluoro-4-methylphenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone is CC(=O)N1CCC2(CC1)OCc1cc(-c3ccc(C)c(F)c3)ccc1O2.
What is the InChIKey of 1-[6-(3-fluoro-4-methylphenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone?
The InChIKey is OBVQAAMIKBTNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3/c1-14-3-4-17(12-19(14)22)16-5-6-20-18(11-16)13-25-21(26-20)7-9-23(10-8-21)15(2)24/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of 1-[6-(3-fluoro-4-methylphenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone?
1-[6-(3-fluoro-4-methylphenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone has a molecular weight of 355.41 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-fluoro-4-methylphenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 126470844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).