1'-benzyl-4-fluoro-6-[(4-methoxyphenyl)methoxy]spiro[2-benzofuran-3,4'-piperidine]-1-one

C27H26FNO4 — CID 138594622

IUPAC1'-benzyl-4-fluoro-6-[(4-methoxyphenyl)methoxy]spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCOc1ccc(COc2cc(F)c3c(c2)C(=O)OC32CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H26FNO4/c1-31-21-9-7-20(8-10-21)18-32-22-15-23-25(24(28)16-22)27(33-26(23)30)11-13-29(14-12-27)17-19-5-3-2-4-6-19/h2-10,15-16H,11-14,17-18H2,1H3
InChIKeyVJBUOMCGOFGSKZ-UHFFFAOYSA-N
MW447.51 g/mol
LogP5.07
Rot. Bonds6

About 1'-benzyl-4-fluoro-6-[(4-methoxyphenyl)methoxy]spiro[2-benzofuran-3,4'-piperidine]-1-one

1'-benzyl-4-fluoro-6-[(4-methoxyphenyl)methoxy]spiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 138594622) has the molecular formula C27H26FNO4 and a molecular weight of 447.51 g/mol. Its IUPAC name is 1'-benzyl-4-fluoro-6-[(4-methoxyphenyl)methoxy]spiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name1'-benzyl-4-fluoro-6-[(4-methoxyphenyl)methoxy]spiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID138594622
Molecular FormulaC27H26FNO4
Molecular Weight447.51 g/mol
Exact Mass447.18
IUPAC Name1'-benzyl-4-fluoro-6-[(4-methoxyphenyl)methoxy]spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCOc1ccc(COc2cc(F)c3c(c2)C(=O)OC32CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H26FNO4/c1-31-21-9-7-20(8-10-21)18-32-22-15-23-25(24(28)16-22)27(33-26(23)30)11-13-29(14-12-27)17-19-5-3-2-4-6-19/h2-10,15-16H,11-14,17-18H2,1H3
InChIKeyVJBUOMCGOFGSKZ-UHFFFAOYSA-N
XLogP5.07
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-4-fluoro-6-[(4-methoxyphenyl)methoxy]spiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 1'-benzyl-4-fluoro-6-[(4-methoxyphenyl)methoxy]spiro[2-benzofuran-3,4'-piperidine]-1-one (CID 138594622) is 1'-benzyl-4-fluoro-6-[(4-methoxyphenyl)methoxy]spiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 1'-benzyl-4-fluoro-6-[(4-methoxyphenyl)methoxy]spiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 1'-benzyl-4-fluoro-6-[(4-methoxyphenyl)methoxy]spiro[2-benzofuran-3,4'-piperidine]-1-one is COc1ccc(COc2cc(F)c3c(c2)C(=O)OC32CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1'-benzyl-4-fluoro-6-[(4-methoxyphenyl)methoxy]spiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is VJBUOMCGOFGSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO4/c1-31-21-9-7-20(8-10-21)18-32-22-15-23-25(24(28)16-22)27(33-26(23)30)11-13-29(14-12-27)17-19-5-3-2-4-6-19/h2-10,15-16H,11-14,17-18H2,1H3.
What are the key properties of 1'-benzyl-4-fluoro-6-[(4-methoxyphenyl)methoxy]spiro[2-benzofuran-3,4'-piperidine]-1-one?
1'-benzyl-4-fluoro-6-[(4-methoxyphenyl)methoxy]spiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 447.51 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-4-fluoro-6-[(4-methoxyphenyl)methoxy]spiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 138594622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).