3-[7-[[4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C33H38FN3O3S — CID 154689681

About 3-[7-[[4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 154689681) has the molecular formula C33H38FN3O3S and a molecular weight of 575.75 g/mol. Its IUPAC name is 3-[7-[[4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 154689681
• Molecular Formula: C33H38FN3O3S
• Molecular Weight: 575.75 g/mol
• Exact Mass: 575.26
• IUPAC Name: 3-[7-[[4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC12CC3CC(C)(C1)CC(NCc1ccc(CSc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc1F)(C3)C2
• InChI: InChI=1S/C33H38FN3O3S/c1-31-11-21-12-32(2,17-31)19-33(13-21,18-31)35-14-22-7-6-20(10-25(22)34)16-41-27-5-3-4-23-24(27)15-37(30(23)40)26-8-9-28(38)36-29(26)39/h3-7,10,21,26,35H,8-9,11-19H2,1-2H3,(H,36,38,39)
• InChIKey: GXFNXMSEUVXWGT-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.75
LogP ≤ 5	5.72
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-[7-[[4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 154689681) is 3-[7-[[4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC12CC3CC(C)(C1)CC(NCc1ccc(CSc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc1F)(C3)C2.

What is the InChIKey of 3-[7-[[4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is GXFNXMSEUVXWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN3O3S/c1-31-11-21-12-32(2,17-31)19-33(13-21,18-31)35-14-22-7-6-20(10-25(22)34)16-41-27-5-3-4-23-24(27)15-37(30(23)40)26-8-9-28(38)36-29(26)39/h3-7,10,21,26,35H,8-9,11-19H2,1-2H3,(H,36,38,39).

What are the key properties of 3-[7-[[4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 575.75 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 154689681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).