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

C28H37FN6O4 — CID 138594220

IUPAC4-fluoro-6-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCN1CCCc2c1nc(N1CCC3(CC1)OC(=O)c1cc(N4CCN(CC(C)(C)O)CC4)cc(F)c13)[nH]c2=O
InChIInChI=1S/C28H37FN6O4/c1-27(2,38)17-33-11-13-34(14-12-33)18-15-20-22(21(29)16-18)28(39-25(20)37)6-9-35(10-7-28)26-30-23-19(24(36)31-26)5-4-8-32(23)3/h15-16,38H,4-14,17H2,1-3H3,(H,30,31,36)
InChIKeyYDCHLHKLWMJQMM-UHFFFAOYSA-N
MW540.64 g/mol
LogP1.85
Rot. Bonds4

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

4-fluoro-6-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 138594220) has the molecular formula C28H37FN6O4 and a molecular weight of 540.64 g/mol. Its IUPAC name is 4-fluoro-6-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name4-fluoro-6-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID138594220
Molecular FormulaC28H37FN6O4
Molecular Weight540.64 g/mol
Exact Mass540.29
IUPAC Name4-fluoro-6-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCN1CCCc2c1nc(N1CCC3(CC1)OC(=O)c1cc(N4CCN(CC(C)(C)O)CC4)cc(F)c13)[nH]c2=O
InChIInChI=1S/C28H37FN6O4/c1-27(2,38)17-33-11-13-34(14-12-33)18-15-20-22(21(29)16-18)28(39-25(20)37)6-9-35(10-7-28)26-30-23-19(24(36)31-26)5-4-8-32(23)3/h15-16,38H,4-14,17H2,1-3H3,(H,30,31,36)
InChIKeyYDCHLHKLWMJQMM-UHFFFAOYSA-N
XLogP1.85
TPSA105.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.64
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 4-fluoro-6-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one (CID 138594220) is 4-fluoro-6-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 4-fluoro-6-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 4-fluoro-6-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one is CN1CCCc2c1nc(N1CCC3(CC1)OC(=O)c1cc(N4CCN(CC(C)(C)O)CC4)cc(F)c13)[nH]c2=O.
What is the InChIKey of 4-fluoro-6-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is YDCHLHKLWMJQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN6O4/c1-27(2,38)17-33-11-13-34(14-12-33)18-15-20-22(21(29)16-18)28(39-25(20)37)6-9-35(10-7-28)26-30-23-19(24(36)31-26)5-4-8-32(23)3/h15-16,38H,4-14,17H2,1-3H3,(H,30,31,36).
What are the key properties of 4-fluoro-6-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
4-fluoro-6-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 540.64 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 138594220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).