3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]propylphosphonic acid

C22H25F2N4O8P — CID 140943020

About 3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]propylphosphonic acid

3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]propylphosphonic acid (PubChem CID 140943020) has the molecular formula C22H25F2N4O8P and a molecular weight of 542.43 g/mol. Its IUPAC name is 3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]propylphosphonic acid.

Molecular Properties

• Compound Name: 3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]propylphosphonic acid
• PubChem CID: 140943020
• Molecular Formula: C22H25F2N4O8P
• Molecular Weight: 542.43 g/mol
• Exact Mass: 542.14
• IUPAC Name: 3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]propylphosphonic acid
• SMILES: CN1n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C(=O)N(CCCP(=O)(O)O)C12CCOC2
• InChI: InChI=1S/C22H25F2N4O8P/c1-26-22(5-7-36-12-22)27(6-2-8-37(33,34)35)21(32)17-19(30)18(29)15(11-28(17)26)20(31)25-10-13-3-4-14(23)9-16(13)24/h3-4,9,11,30H,2,5-8,10,12H2,1H3,(H,25,31)(H2,33,34,35)
• InChIKey: BIIYZXBJXAVEMY-UHFFFAOYSA-N
• XLogP: 0.47
• TPSA: 161.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.43
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]propylphosphonic acid?

The IUPAC name of 3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]propylphosphonic acid (CID 140943020) is 3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]propylphosphonic acid.

What is the SMILES notation for 3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]propylphosphonic acid?

The canonical SMILES for 3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]propylphosphonic acid is CN1n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C(=O)N(CCCP(=O)(O)O)C12CCOC2.

What is the InChIKey of 3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]propylphosphonic acid?

The InChIKey is BIIYZXBJXAVEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N4O8P/c1-26-22(5-7-36-12-22)27(6-2-8-37(33,34)35)21(32)17-19(30)18(29)15(11-28(17)26)20(31)25-10-13-3-4-14(23)9-16(13)24/h3-4,9,11,30H,2,5-8,10,12H2,1H3,(H,25,31)(H2,33,34,35).

What are the key properties of 3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]propylphosphonic acid?

3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]propylphosphonic acid has a molecular weight of 542.43 g/mol, XLogP of 0.47, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]propylphosphonic acid is sourced from PubChem (CID 140943020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).