4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(4-piperidin-1-ylphenyl)spiro[2-benzofuran-3,4'-piperidine]-1-one

C31H34FN5O3 — CID 146647628

IUPAC4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(4-piperidin-1-ylphenyl)spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCN1CCCc2c1nc(N1CCC3(CC1)OC(=O)c1cc(-c4ccc(N5CCCCC5)cc4)cc(F)c13)[nH]c2=O
InChIInChI=1S/C31H34FN5O3/c1-35-13-5-6-23-27(35)33-30(34-28(23)38)37-16-11-31(12-17-37)26-24(29(39)40-31)18-21(19-25(26)32)20-7-9-22(10-8-20)36-14-3-2-4-15-36/h7-10,18-19H,2-6,11-17H2,1H3,(H,33,34,38)
InChIKeyNFQZKUXOEBXPRU-UHFFFAOYSA-N
MW543.64 g/mol
LogP4.61
Rot. Bonds3

About 4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(4-piperidin-1-ylphenyl)spiro[2-benzofuran-3,4'-piperidine]-1-one

4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(4-piperidin-1-ylphenyl)spiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 146647628) has the molecular formula C31H34FN5O3 and a molecular weight of 543.64 g/mol. Its IUPAC name is 4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(4-piperidin-1-ylphenyl)spiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(4-piperidin-1-ylphenyl)spiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID146647628
Molecular FormulaC31H34FN5O3
Molecular Weight543.64 g/mol
Exact Mass543.26
IUPAC Name4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(4-piperidin-1-ylphenyl)spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCN1CCCc2c1nc(N1CCC3(CC1)OC(=O)c1cc(-c4ccc(N5CCCCC5)cc4)cc(F)c13)[nH]c2=O
InChIInChI=1S/C31H34FN5O3/c1-35-13-5-6-23-27(35)33-30(34-28(23)38)37-16-11-31(12-17-37)26-24(29(39)40-31)18-21(19-25(26)32)20-7-9-22(10-8-20)36-14-3-2-4-15-36/h7-10,18-19H,2-6,11-17H2,1H3,(H,33,34,38)
InChIKeyNFQZKUXOEBXPRU-UHFFFAOYSA-N
XLogP4.61
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.64
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(4-piperidin-1-ylphenyl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(4-piperidin-1-ylphenyl)spiro[2-benzofuran-3,4'-piperidine]-1-one (CID 146647628) is 4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(4-piperidin-1-ylphenyl)spiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(4-piperidin-1-ylphenyl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(4-piperidin-1-ylphenyl)spiro[2-benzofuran-3,4'-piperidine]-1-one is CN1CCCc2c1nc(N1CCC3(CC1)OC(=O)c1cc(-c4ccc(N5CCCCC5)cc4)cc(F)c13)[nH]c2=O.
What is the InChIKey of 4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(4-piperidin-1-ylphenyl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is NFQZKUXOEBXPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O3/c1-35-13-5-6-23-27(35)33-30(34-28(23)38)37-16-11-31(12-17-37)26-24(29(39)40-31)18-21(19-25(26)32)20-7-9-22(10-8-20)36-14-3-2-4-15-36/h7-10,18-19H,2-6,11-17H2,1H3,(H,33,34,38).
What are the key properties of 4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(4-piperidin-1-ylphenyl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(4-piperidin-1-ylphenyl)spiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 543.64 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(4-piperidin-1-ylphenyl)spiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 146647628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).