[4-[(E)-3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-acetyloxyphenyl] acetate

C29H31FN4O8 — CID 10289902

About [4-[(E)-3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-acetyloxyphenyl] acetate

[4-[(E)-3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-acetyloxyphenyl] acetate (PubChem CID 10289902) has the molecular formula C29H31FN4O8 and a molecular weight of 582.59 g/mol. Its IUPAC name is [4-[(E)-3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-acetyloxyphenyl] acetate.

Molecular Properties

• Compound Name: [4-[(E)-3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-acetyloxyphenyl] acetate
• PubChem CID: 10289902
• Molecular Formula: C29H31FN4O8
• Molecular Weight: 582.59 g/mol
• Exact Mass: 582.21
• IUPAC Name: [4-[(E)-3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-acetyloxyphenyl] acetate
• SMILES: CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc(OC(C)=O)c(OC(C)=O)c4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C29H31FN4O8/c1-18(35)31-16-23-17-34(29(39)42-23)22-6-7-25(24(30)15-22)32-10-12-33(13-11-32)28(38)9-5-21-4-8-26(40-19(2)36)27(14-21)41-20(3)37/h4-9,14-15,23H,10-13,16-17H2,1-3H3,(H,31,35)/b9-5+/t23-/m0/s1
• InChIKey: XKWNPNFUTVNKOX-LKYAVPRHSA-N
• XLogP: 2.50
• TPSA: 134.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.59
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-acetyloxyphenyl] acetate?

The IUPAC name of [4-[(E)-3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-acetyloxyphenyl] acetate (CID 10289902) is [4-[(E)-3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-acetyloxyphenyl] acetate.

What is the SMILES notation for [4-[(E)-3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-acetyloxyphenyl] acetate?

The canonical SMILES for [4-[(E)-3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-acetyloxyphenyl] acetate is CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc(OC(C)=O)c(OC(C)=O)c4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of [4-[(E)-3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-acetyloxyphenyl] acetate?

The InChIKey is XKWNPNFUTVNKOX-LKYAVPRHSA-N. The full InChI is InChI=1S/C29H31FN4O8/c1-18(35)31-16-23-17-34(29(39)42-23)22-6-7-25(24(30)15-22)32-10-12-33(13-11-32)28(38)9-5-21-4-8-26(40-19(2)36)27(14-21)41-20(3)37/h4-9,14-15,23H,10-13,16-17H2,1-3H3,(H,31,35)/b9-5+/t23-/m0/s1.

What are the key properties of [4-[(E)-3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-acetyloxyphenyl] acetate?

[4-[(E)-3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-acetyloxyphenyl] acetate has a molecular weight of 582.59 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-acetyloxyphenyl] acetate is sourced from PubChem (CID 10289902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).