4-fluoro-6-[4-(2-hydroxyethyl)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

C26H33FN6O4 — CID 138594286

About 4-fluoro-6-[4-(2-hydroxyethyl)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-hydroxyethyl)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 138594286) has the molecular formula C26H33FN6O4 and a molecular weight of 512.59 g/mol. Its IUPAC name is 4-fluoro-6-[4-(2-hydroxyethyl)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 Name: 4-fluoro-6-[4-(2-hydroxyethyl)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: 138594286
• Molecular Formula: C26H33FN6O4
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.25
• IUPAC Name: 4-fluoro-6-[4-(2-hydroxyethyl)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
• SMILES: CN1CCCc2c1nc(N1CCC3(CC1)OC(=O)c1cc(N4CCN(CCO)CC4)cc(F)c13)[nH]c2=O
• InChI: InChI=1S/C26H33FN6O4/c1-30-6-2-3-18-22(30)28-25(29-23(18)35)33-7-4-26(5-8-33)21-19(24(36)37-26)15-17(16-20(21)27)32-11-9-31(10-12-32)13-14-34/h15-16,34H,2-14H2,1H3,(H,28,29,35)
• InChIKey: HDKFQZYPJIFHPF-UHFFFAOYSA-N
• XLogP: 1.07
• TPSA: 105.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-[4-(2-hydroxyethyl)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-hydroxyethyl)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 138594286) is 4-fluoro-6-[4-(2-hydroxyethyl)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-hydroxyethyl)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-hydroxyethyl)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(CCO)CC4)cc(F)c13)[nH]c2=O.

What is the InChIKey of 4-fluoro-6-[4-(2-hydroxyethyl)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 HDKFQZYPJIFHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN6O4/c1-30-6-2-3-18-22(30)28-25(29-23(18)35)33-7-4-26(5-8-33)21-19(24(36)37-26)15-17(16-20(21)27)32-11-9-31(10-12-32)13-14-34/h15-16,34H,2-14H2,1H3,(H,28,29,35).

What are the key properties of 4-fluoro-6-[4-(2-hydroxyethyl)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-hydroxyethyl)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 512.59 g/mol, XLogP of 1.07, 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-hydroxyethyl)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 138594286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).