3-[5-fluoro-3-oxo-7-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

C31H30FN3O4 — CID 169309753

About 3-[5-fluoro-3-oxo-7-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-fluoro-3-oxo-7-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169309753) has the molecular formula C31H30FN3O4 and a molecular weight of 527.60 g/mol. Its IUPAC name is 3-[5-fluoro-3-oxo-7-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-fluoro-3-oxo-7-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169309753
• Molecular Formula: C31H30FN3O4
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.22
• IUPAC Name: 3-[5-fluoro-3-oxo-7-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(cc(F)cc3C3CCN(Cc4ccc(Oc5ccccc5)cc4)CC3)C2=O)C(=O)N1
• InChI: InChI=1S/C31H30FN3O4/c32-22-16-25(27-19-35(31(38)26(27)17-22)28-10-11-29(36)33-30(28)37)21-12-14-34(15-13-21)18-20-6-8-24(9-7-20)39-23-4-2-1-3-5-23/h1-9,16-17,21,28H,10-15,18-19H2,(H,33,36,37)
• InChIKey: BXZPXQPDXWGTNZ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
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-7-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-fluoro-3-oxo-7-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169309753) is 3-[5-fluoro-3-oxo-7-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-fluoro-3-oxo-7-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-fluoro-3-oxo-7-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(cc(F)cc3C3CCN(Cc4ccc(Oc5ccccc5)cc4)CC3)C2=O)C(=O)N1.

What is the InChIKey of 3-[5-fluoro-3-oxo-7-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is BXZPXQPDXWGTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O4/c32-22-16-25(27-19-35(31(38)26(27)17-22)28-10-11-29(36)33-30(28)37)21-12-14-34(15-13-21)18-20-6-8-24(9-7-20)39-23-4-2-1-3-5-23/h1-9,16-17,21,28H,10-15,18-19H2,(H,33,36,37).

What are the key properties of 3-[5-fluoro-3-oxo-7-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-fluoro-3-oxo-7-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 527.60 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-3-oxo-7-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169309753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).