benzyl 4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate

C30H27FN4O6 — CID 10674365

About benzyl 4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate

benzyl 4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate (PubChem CID 10674365) has the molecular formula C30H27FN4O6 and a molecular weight of 558.57 g/mol. Its IUPAC name is benzyl 4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
• PubChem CID: 10674365
• Molecular Formula: C30H27FN4O6
• Molecular Weight: 558.57 g/mol
• Exact Mass: 558.19
• IUPAC Name: benzyl 4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
• SMILES: O=C(OCc1ccccc1)N1CCN(c2ccc(N3C[C@H](CN4C(=O)c5ccccc5C4=O)OC3=O)cc2F)CC1
• InChI: InChI=1S/C30H27FN4O6/c31-25-16-21(34-17-22(41-30(34)39)18-35-27(36)23-8-4-5-9-24(23)28(35)37)10-11-26(25)32-12-14-33(15-13-32)29(38)40-19-20-6-2-1-3-7-20/h1-11,16,22H,12-15,17-19H2/t22-/m1/s1
• InChIKey: XIFWGKOTCLDCLY-JOCHJYFZSA-N
• XLogP: 3.91
• TPSA: 99.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.57
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate (CID 10674365) is benzyl 4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(c2ccc(N3C[C@H](CN4C(=O)c5ccccc5C4=O)OC3=O)cc2F)CC1.

What is the InChIKey of benzyl 4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate?

The InChIKey is XIFWGKOTCLDCLY-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H27FN4O6/c31-25-16-21(34-17-22(41-30(34)39)18-35-27(36)23-8-4-5-9-24(23)28(35)37)10-11-26(25)32-12-14-33(15-13-32)29(38)40-19-20-6-2-1-3-7-20/h1-11,16,22H,12-15,17-19H2/t22-/m1/s1.

What are the key properties of benzyl 4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate?

benzyl 4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate has a molecular weight of 558.57 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 10674365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).