3-[5-fluoro-3-oxo-6-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

C27H27FN4O4 — CID 169310547

About 3-[5-fluoro-3-oxo-6-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-fluoro-3-oxo-6-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169310547) has the molecular formula C27H27FN4O4 and a molecular weight of 490.54 g/mol. Its IUPAC name is 3-[5-fluoro-3-oxo-6-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-fluoro-3-oxo-6-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169310547
• Molecular Formula: C27H27FN4O4
• Molecular Weight: 490.54 g/mol
• Exact Mass: 490.20
• IUPAC Name: 3-[5-fluoro-3-oxo-6-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc6c(c5)CNC6=O)CC4)c(F)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C27H27FN4O4/c28-22-11-21-18(14-32(27(21)36)23-3-4-24(33)30-26(23)35)10-20(22)16-5-7-31(8-6-16)13-15-1-2-19-17(9-15)12-29-25(19)34/h1-2,9-11,16,23H,3-8,12-14H2,(H,29,34)(H,30,33,35)
• InChIKey: IFMJBGIOFBQZMQ-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.54
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-3-oxo-6-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-fluoro-3-oxo-6-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169310547) is 3-[5-fluoro-3-oxo-6-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-fluoro-3-oxo-6-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-fluoro-3-oxo-6-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc6c(c5)CNC6=O)CC4)c(F)cc3C2=O)C(=O)N1.

What is the InChIKey of 3-[5-fluoro-3-oxo-6-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is IFMJBGIOFBQZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O4/c28-22-11-21-18(14-32(27(21)36)23-3-4-24(33)30-26(23)35)10-20(22)16-5-7-31(8-6-16)13-15-1-2-19-17(9-15)12-29-25(19)34/h1-2,9-11,16,23H,3-8,12-14H2,(H,29,34)(H,30,33,35).

What are the key properties of 3-[5-fluoro-3-oxo-6-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-fluoro-3-oxo-6-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 490.54 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-3-oxo-6-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169310547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).