4-[3-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]sulfanylazetidin-1-yl]-3-fluorobenzonitrile

C30H25FN4O4S — CID 162680276

About 4-[3-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]sulfanylazetidin-1-yl]-3-fluorobenzonitrile

4-[3-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]sulfanylazetidin-1-yl]-3-fluorobenzonitrile (PubChem CID 162680276) has the molecular formula C30H25FN4O4S and a molecular weight of 556.62 g/mol. Its IUPAC name is 4-[3-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]sulfanylazetidin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]sulfanylazetidin-1-yl]-3-fluorobenzonitrile
• PubChem CID: 162680276
• Molecular Formula: C30H25FN4O4S
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.16
• IUPAC Name: 4-[3-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]sulfanylazetidin-1-yl]-3-fluorobenzonitrile
• SMILES: N#Cc1ccc(N2CC(Sc3ccc(COc4cccc5c4CN([C@H]4CCC(=O)NC4=O)C5=O)cc3)C2)c(F)c1
• InChI: InChI=1S/C30H25FN4O4S/c31-24-12-19(13-32)6-9-25(24)34-14-21(15-34)40-20-7-4-18(5-8-20)17-39-27-3-1-2-22-23(27)16-35(30(22)38)26-10-11-28(36)33-29(26)37/h1-9,12,21,26H,10-11,14-17H2,(H,33,36,37)/t26-/m0/s1
• InChIKey: BUFOEPSMGJRYJG-SANMLTNESA-N
• XLogP: 4.02
• TPSA: 102.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]sulfanylazetidin-1-yl]-3-fluorobenzonitrile?

The IUPAC name of 4-[3-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]sulfanylazetidin-1-yl]-3-fluorobenzonitrile (CID 162680276) is 4-[3-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]sulfanylazetidin-1-yl]-3-fluorobenzonitrile.

What is the SMILES notation for 4-[3-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]sulfanylazetidin-1-yl]-3-fluorobenzonitrile?

The canonical SMILES for 4-[3-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]sulfanylazetidin-1-yl]-3-fluorobenzonitrile is N#Cc1ccc(N2CC(Sc3ccc(COc4cccc5c4CN([C@H]4CCC(=O)NC4=O)C5=O)cc3)C2)c(F)c1.

What is the InChIKey of 4-[3-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]sulfanylazetidin-1-yl]-3-fluorobenzonitrile?

The InChIKey is BUFOEPSMGJRYJG-SANMLTNESA-N. The full InChI is InChI=1S/C30H25FN4O4S/c31-24-12-19(13-32)6-9-25(24)34-14-21(15-34)40-20-7-4-18(5-8-20)17-39-27-3-1-2-22-23(27)16-35(30(22)38)26-10-11-28(36)33-29(26)37/h1-9,12,21,26H,10-11,14-17H2,(H,33,36,37)/t26-/m0/s1.

What are the key properties of 4-[3-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]sulfanylazetidin-1-yl]-3-fluorobenzonitrile?

4-[3-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]sulfanylazetidin-1-yl]-3-fluorobenzonitrile has a molecular weight of 556.62 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]sulfanylazetidin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 162680276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).