5-[4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]furan-2-carbaldehyde

C27H23FN4O6 — CID 11620561

About 5-[4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]furan-2-carbaldehyde

5-[4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]furan-2-carbaldehyde (PubChem CID 11620561) has the molecular formula C27H23FN4O6 and a molecular weight of 518.50 g/mol. Its IUPAC name is 5-[4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]furan-2-carbaldehyde.

Molecular Properties

• Compound Name: 5-[4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]furan-2-carbaldehyde
• PubChem CID: 11620561
• Molecular Formula: C27H23FN4O6
• Molecular Weight: 518.50 g/mol
• Exact Mass: 518.16
• IUPAC Name: 5-[4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]furan-2-carbaldehyde
• SMILES: O=Cc1ccc(N2CCN(c3ccc(N4C[C@H](CN5C(=O)c6ccccc6C5=O)OC4=O)cc3F)CC2)o1
• InChI: InChI=1S/C27H23FN4O6/c28-22-13-17(5-7-23(22)29-9-11-30(12-10-29)24-8-6-18(16-33)37-24)31-14-19(38-27(31)36)15-32-25(34)20-3-1-2-4-21(20)26(32)35/h1-8,13,16,19H,9-12,14-15H2/t19-/m1/s1
• InChIKey: VNIFXFNZYXOAFQ-LJQANCHMSA-N
• XLogP: 3.18
• TPSA: 103.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.50
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]furan-2-carbaldehyde (CID 11620561) is 5-[4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]furan-2-carbaldehyde.

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

The canonical SMILES for 5-[4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]furan-2-carbaldehyde is O=Cc1ccc(N2CCN(c3ccc(N4C[C@H](CN5C(=O)c6ccccc6C5=O)OC4=O)cc3F)CC2)o1.

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

The InChIKey is VNIFXFNZYXOAFQ-LJQANCHMSA-N. The full InChI is InChI=1S/C27H23FN4O6/c28-22-13-17(5-7-23(22)29-9-11-30(12-10-29)24-8-6-18(16-33)37-24)31-14-19(38-27(31)36)15-32-25(34)20-3-1-2-4-21(20)26(32)35/h1-8,13,16,19H,9-12,14-15H2/t19-/m1/s1.

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

5-[4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]furan-2-carbaldehyde has a molecular weight of 518.50 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]furan-2-carbaldehyde is sourced from PubChem (CID 11620561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).