[2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 2-phenylmethoxyacetate

C27H31FN4O7 — CID 142653702

About [2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 2-phenylmethoxyacetate

[2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 2-phenylmethoxyacetate (PubChem CID 142653702) has the molecular formula C27H31FN4O7 and a molecular weight of 542.56 g/mol. Its IUPAC name is [2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 2-phenylmethoxyacetate.

Molecular Properties

• Compound Name: [2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 2-phenylmethoxyacetate
• PubChem CID: 142653702
• Molecular Formula: C27H31FN4O7
• Molecular Weight: 542.56 g/mol
• Exact Mass: 542.22
• IUPAC Name: [2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 2-phenylmethoxyacetate
• SMILES: CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)COC(=O)COCc4ccccc4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C27H31FN4O7/c1-19(33)29-14-22-15-32(27(36)39-22)21-7-8-24(23(28)13-21)30-9-11-31(12-10-30)25(34)17-38-26(35)18-37-16-20-5-3-2-4-6-20/h2-8,13,22H,9-12,14-18H2,1H3,(H,29,33)
• InChIKey: NYNWYUZZGCFJEG-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 117.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.56
LogP ≤ 5	1.70
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-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 2-phenylmethoxyacetate?

The IUPAC name of [2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 2-phenylmethoxyacetate (CID 142653702) is [2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 2-phenylmethoxyacetate.

What is the SMILES notation for [2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 2-phenylmethoxyacetate?

The canonical SMILES for [2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 2-phenylmethoxyacetate is CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)COC(=O)COCc4ccccc4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of [2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 2-phenylmethoxyacetate?

The InChIKey is NYNWYUZZGCFJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O7/c1-19(33)29-14-22-15-32(27(36)39-22)21-7-8-24(23(28)13-21)30-9-11-31(12-10-30)25(34)17-38-26(35)18-37-16-20-5-3-2-4-6-20/h2-8,13,22H,9-12,14-18H2,1H3,(H,29,33).

What are the key properties of [2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 2-phenylmethoxyacetate?

[2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 2-phenylmethoxyacetate has a molecular weight of 542.56 g/mol, XLogP of 1.70, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 2-phenylmethoxyacetate is sourced from PubChem (CID 142653702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).