[7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,3'-cyclobutane]-1'-yl] methanesulfonate

C24H26F2N2O7S — CID 158507453

About [7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,3'-cyclobutane]-1'-yl] methanesulfonate

[7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,3'-cyclobutane]-1'-yl] methanesulfonate (PubChem CID 158507453) has the molecular formula C24H26F2N2O7S and a molecular weight of 524.54 g/mol. Its IUPAC name is [7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,3'-cyclobutane]-1'-yl] methanesulfonate.

Molecular Properties

• Compound Name: [7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,3'-cyclobutane]-1'-yl] methanesulfonate
• PubChem CID: 158507453
• Molecular Formula: C24H26F2N2O7S
• Molecular Weight: 524.54 g/mol
• Exact Mass: 524.14
• IUPAC Name: [7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,3'-cyclobutane]-1'-yl] methanesulfonate
• SMILES: CC(C)N1CC2(CC(OS(C)(=O)=O)C2)n2cc(C(=O)CCc3ccc(F)cc3F)c(=O)c(O)c2C1=O
• InChI: InChI=1S/C24H26F2N2O7S/c1-13(2)27-12-24(9-16(10-24)35-36(3,33)34)28-11-17(21(30)22(31)20(28)23(27)32)19(29)7-5-14-4-6-15(25)8-18(14)26/h4,6,8,11,13,16,31H,5,7,9-10,12H2,1-3H3
• InChIKey: YMANMKADGHRROG-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 122.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.54
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,3'-cyclobutane]-1'-yl] methanesulfonate?

The IUPAC name of [7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,3'-cyclobutane]-1'-yl] methanesulfonate (CID 158507453) is [7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,3'-cyclobutane]-1'-yl] methanesulfonate.

What is the SMILES notation for [7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,3'-cyclobutane]-1'-yl] methanesulfonate?

The canonical SMILES for [7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,3'-cyclobutane]-1'-yl] methanesulfonate is CC(C)N1CC2(CC(OS(C)(=O)=O)C2)n2cc(C(=O)CCc3ccc(F)cc3F)c(=O)c(O)c2C1=O.

What is the InChIKey of [7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,3'-cyclobutane]-1'-yl] methanesulfonate?

The InChIKey is YMANMKADGHRROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N2O7S/c1-13(2)27-12-24(9-16(10-24)35-36(3,33)34)28-11-17(21(30)22(31)20(28)23(27)32)19(29)7-5-14-4-6-15(25)8-18(14)26/h4,6,8,11,13,16,31H,5,7,9-10,12H2,1-3H3.

What are the key properties of [7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,3'-cyclobutane]-1'-yl] methanesulfonate?

[7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,3'-cyclobutane]-1'-yl] methanesulfonate has a molecular weight of 524.54 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,3'-cyclobutane]-1'-yl] methanesulfonate is sourced from PubChem (CID 158507453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).