[2-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-2-oxoethyl] acetate

C20H23F3N4O7 — CID 76699313

About [2-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-2-oxoethyl] acetate

[2-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-2-oxoethyl] acetate (PubChem CID 76699313) has the molecular formula C20H23F3N4O7 and a molecular weight of 488.42 g/mol. Its IUPAC name is [2-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: [2-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-2-oxoethyl] acetate
• PubChem CID: 76699313
• Molecular Formula: C20H23F3N4O7
• Molecular Weight: 488.42 g/mol
• Exact Mass: 488.15
• IUPAC Name: [2-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-2-oxoethyl] acetate
• SMILES: CC(=O)OCC(=O)N1CCN(c2ccc(N3CC(CNC(=O)C(F)F)OC3=O)cc2F)CCO1
• InChI: InChI=1S/C20H23F3N4O7/c1-12(28)32-11-17(29)27-5-4-25(6-7-33-27)16-3-2-13(8-15(16)21)26-10-14(34-20(26)31)9-24-19(30)18(22)23/h2-3,8,14,18H,4-7,9-11H2,1H3,(H,24,30)
• InChIKey: MLKIOLULZCHOJH-UHFFFAOYSA-N
• XLogP: 0.68
• TPSA: 117.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.42
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-2-oxoethyl] acetate?

The IUPAC name of [2-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-2-oxoethyl] acetate (CID 76699313) is [2-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-2-oxoethyl] acetate.

What is the SMILES notation for [2-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-2-oxoethyl] acetate?

The canonical SMILES for [2-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)N1CCN(c2ccc(N3CC(CNC(=O)C(F)F)OC3=O)cc2F)CCO1.

What is the InChIKey of [2-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-2-oxoethyl] acetate?

The InChIKey is MLKIOLULZCHOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O7/c1-12(28)32-11-17(29)27-5-4-25(6-7-33-27)16-3-2-13(8-15(16)21)26-10-14(34-20(26)31)9-24-19(30)18(22)23/h2-3,8,14,18H,4-7,9-11H2,1H3,(H,24,30).

What are the key properties of [2-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-2-oxoethyl] acetate?

[2-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-2-oxoethyl] acetate has a molecular weight of 488.42 g/mol, XLogP of 0.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 76699313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).