[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-azido-2-hydroxy-5-(125I)iodobenzoate

C25H25FIN7O7 — CID 10122642

About [2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-azido-2-hydroxy-5-(125I)iodobenzoate

[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-azido-2-hydroxy-5-(125I)iodobenzoate (PubChem CID 10122642) has the molecular formula C25H25FIN7O7 and a molecular weight of 679.42 g/mol. Its IUPAC name is [2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-azido-2-hydroxy-5-(125I)iodobenzoate.

Molecular Properties

• Compound Name: [2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-azido-2-hydroxy-5-(125I)iodobenzoate
• PubChem CID: 10122642
• Molecular Formula: C25H25FIN7O7
• Molecular Weight: 679.42 g/mol
• Exact Mass: 679.08
• IUPAC Name: [2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-azido-2-hydroxy-5-(125I)iodobenzoate
• SMILES: CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)COC(=O)c4cc([125I])c(N=[N+]=[N-])cc4O)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C25H25FIN7O7/c1-14(35)29-11-16-12-34(25(39)41-16)15-2-3-21(18(26)8-15)32-4-6-33(7-5-32)23(37)13-40-24(38)17-9-19(27)20(30-31-28)10-22(17)36/h2-3,8-10,16,36H,4-7,11-13H2,1H3,(H,29,35)/t16-/m0/s1/i27-2
• InChIKey: VDTBBCYQZRIVAU-WFTGWBJOSA-N
• XLogP: 3.04
• TPSA: 177.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.42
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-azido-2-hydroxy-5-(125I)iodobenzoate?

The IUPAC name of [2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-azido-2-hydroxy-5-(125I)iodobenzoate (CID 10122642) is [2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-azido-2-hydroxy-5-(125I)iodobenzoate.

What is the SMILES notation for [2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-azido-2-hydroxy-5-(125I)iodobenzoate?

The canonical SMILES for [2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-azido-2-hydroxy-5-(125I)iodobenzoate is CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)COC(=O)c4cc([125I])c(N=[N+]=[N-])cc4O)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of [2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-azido-2-hydroxy-5-(125I)iodobenzoate?

The InChIKey is VDTBBCYQZRIVAU-WFTGWBJOSA-N. The full InChI is InChI=1S/C25H25FIN7O7/c1-14(35)29-11-16-12-34(25(39)41-16)15-2-3-21(18(26)8-15)32-4-6-33(7-5-32)23(37)13-40-24(38)17-9-19(27)20(30-31-28)10-22(17)36/h2-3,8-10,16,36H,4-7,11-13H2,1H3,(H,29,35)/t16-/m0/s1/i27-2.

What are the key properties of [2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-azido-2-hydroxy-5-(125I)iodobenzoate?

[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-azido-2-hydroxy-5-(125I)iodobenzoate has a molecular weight of 679.42 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-azido-2-hydroxy-5-(125I)iodobenzoate is sourced from PubChem (CID 10122642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).