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

C32H36FN3O3S — CID 154689885

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

3-[7-[[4-[(1-adamantylmethylamino)methyl]-2-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 154689885) has the molecular formula C32H36FN3O3S and a molecular weight of 561.72 g/mol. Its IUPAC name is 3-[7-[[4-[(1-adamantylmethylamino)methyl]-2-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[4-[(1-adamantylmethylamino)methyl]-2-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 154689885
• Molecular Formula: C32H36FN3O3S
• Molecular Weight: 561.72 g/mol
• Exact Mass: 561.25
• IUPAC Name: 3-[7-[[4-[(1-adamantylmethylamino)methyl]-2-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(SCc4ccc(CNCC56CC7CC(CC(C7)C5)C6)cc4F)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C32H36FN3O3S/c33-26-11-19(15-34-18-32-12-20-8-21(13-32)10-22(9-20)14-32)4-5-23(26)17-40-28-3-1-2-24-25(28)16-36(31(24)39)27-6-7-29(37)35-30(27)38/h1-5,11,20-22,27,34H,6-10,12-18H2,(H,35,37,38)
• InChIKey: SAKJWFHPAWRUIR-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.72
LogP ≤ 5	5.18
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-[(1-adamantylmethylamino)methyl]-2-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[4-[(1-adamantylmethylamino)methyl]-2-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 154689885) is 3-[7-[[4-[(1-adamantylmethylamino)methyl]-2-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-[[4-[(1-adamantylmethylamino)methyl]-2-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(SCc4ccc(CNCC56CC7CC(CC(C7)C5)C6)cc4F)cccc3C2=O)C(=O)N1.

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

The InChIKey is SAKJWFHPAWRUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN3O3S/c33-26-11-19(15-34-18-32-12-20-8-21(13-32)10-22(9-20)14-32)4-5-23(26)17-40-28-3-1-2-24-25(28)16-36(31(24)39)27-6-7-29(37)35-30(27)38/h1-5,11,20-22,27,34H,6-10,12-18H2,(H,35,37,38).

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

3-[7-[[4-[(1-adamantylmethylamino)methyl]-2-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 561.72 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[4-[(1-adamantylmethylamino)methyl]-2-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 154689885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).