2-[7-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide

C31H40FN3O5 — CID 145070939

About 2-[7-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide

2-[7-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide (PubChem CID 145070939) has the molecular formula C31H40FN3O5 and a molecular weight of 553.68 g/mol. Its IUPAC name is 2-[7-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 2-[7-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide
• PubChem CID: 145070939
• Molecular Formula: C31H40FN3O5
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.30
• IUPAC Name: 2-[7-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide
• SMILES: CNC(=O)C(O)(CCC=O)N1Cc2c(OCc3ccc(CN4CC(C)(C)CC(C)(C)C4)cc3F)cccc2C1=O
• InChI: InChI=1S/C31H40FN3O5/c1-29(2)18-30(3,4)20-34(19-29)15-21-10-11-22(25(32)14-21)17-40-26-9-6-8-23-24(26)16-35(27(23)37)31(39,12-7-13-36)28(38)33-5/h6,8-11,13-14,39H,7,12,15-20H2,1-5H3,(H,33,38)
• InChIKey: GZLNCZTWSOWODE-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide?

The IUPAC name of 2-[7-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide (CID 145070939) is 2-[7-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide.

What is the SMILES notation for 2-[7-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide?

The canonical SMILES for 2-[7-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide is CNC(=O)C(O)(CCC=O)N1Cc2c(OCc3ccc(CN4CC(C)(C)CC(C)(C)C4)cc3F)cccc2C1=O.

What is the InChIKey of 2-[7-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide?

The InChIKey is GZLNCZTWSOWODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN3O5/c1-29(2)18-30(3,4)20-34(19-29)15-21-10-11-22(25(32)14-21)17-40-26-9-6-8-23-24(26)16-35(27(23)37)31(39,12-7-13-36)28(38)33-5/h6,8-11,13-14,39H,7,12,15-20H2,1-5H3,(H,33,38).

What are the key properties of 2-[7-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide?

2-[7-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide has a molecular weight of 553.68 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide is sourced from PubChem (CID 145070939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).