4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-2-[2-[(3-methyloxetan-3-yl)methylsulfanyl]ethyl]benzonitrile

C39H42FN5O5S — CID 177335039

About 4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-2-[2-[(3-methyloxetan-3-yl)methylsulfanyl]ethyl]benzonitrile

4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-2-[2-[(3-methyloxetan-3-yl)methylsulfanyl]ethyl]benzonitrile (PubChem CID 177335039) has the molecular formula C39H42FN5O5S and a molecular weight of 711.86 g/mol. Its IUPAC name is 4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-2-[2-[(3-methyloxetan-3-yl)methylsulfanyl]ethyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-2-[2-[(3-methyloxetan-3-yl)methylsulfanyl]ethyl]benzonitrile
• PubChem CID: 177335039
• Molecular Formula: C39H42FN5O5S
• Molecular Weight: 711.86 g/mol
• Exact Mass: 711.29
• IUPAC Name: 4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-2-[2-[(3-methyloxetan-3-yl)methylsulfanyl]ethyl]benzonitrile
• SMILES: CC1(CSCCc2cc(N3CCN(Cc4ccc(COc5cccc6c5CN([C@H]5CCC(=O)NC5=O)C6=O)c(F)c4)CC3)ccc2C#N)COC1
• InChI: InChI=1S/C39H42FN5O5S/c1-39(23-49-24-39)25-51-16-11-27-18-30(8-7-28(27)19-41)44-14-12-43(13-15-44)20-26-5-6-29(33(40)17-26)22-50-35-4-2-3-31-32(35)21-45(38(31)48)34-9-10-36(46)42-37(34)47/h2-8,17-18,34H,9-16,20-25H2,1H3,(H,42,46,47)/t34-/m0/s1
• InChIKey: VCZCYKCPFGITNQ-UMSFTDKQSA-N
• XLogP: 4.67
• TPSA: 115.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.86
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-2-[2-[(3-methyloxetan-3-yl)methylsulfanyl]ethyl]benzonitrile?

The IUPAC name of 4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-2-[2-[(3-methyloxetan-3-yl)methylsulfanyl]ethyl]benzonitrile (CID 177335039) is 4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-2-[2-[(3-methyloxetan-3-yl)methylsulfanyl]ethyl]benzonitrile.

What is the SMILES notation for 4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-2-[2-[(3-methyloxetan-3-yl)methylsulfanyl]ethyl]benzonitrile?

The canonical SMILES for 4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-2-[2-[(3-methyloxetan-3-yl)methylsulfanyl]ethyl]benzonitrile is CC1(CSCCc2cc(N3CCN(Cc4ccc(COc5cccc6c5CN([C@H]5CCC(=O)NC5=O)C6=O)c(F)c4)CC3)ccc2C#N)COC1.

What is the InChIKey of 4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-2-[2-[(3-methyloxetan-3-yl)methylsulfanyl]ethyl]benzonitrile?

The InChIKey is VCZCYKCPFGITNQ-UMSFTDKQSA-N. The full InChI is InChI=1S/C39H42FN5O5S/c1-39(23-49-24-39)25-51-16-11-27-18-30(8-7-28(27)19-41)44-14-12-43(13-15-44)20-26-5-6-29(33(40)17-26)22-50-35-4-2-3-31-32(35)21-45(38(31)48)34-9-10-36(46)42-37(34)47/h2-8,17-18,34H,9-16,20-25H2,1H3,(H,42,46,47)/t34-/m0/s1.

What are the key properties of 4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-2-[2-[(3-methyloxetan-3-yl)methylsulfanyl]ethyl]benzonitrile?

4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-2-[2-[(3-methyloxetan-3-yl)methylsulfanyl]ethyl]benzonitrile has a molecular weight of 711.86 g/mol, XLogP of 4.67, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-2-[2-[(3-methyloxetan-3-yl)methylsulfanyl]ethyl]benzonitrile is sourced from PubChem (CID 177335039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).