2-(2,6-dioxopiperidin-3-yl)-5-[[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione

C35H37FN6O8S — CID 170749498

About 2-(2,6-dioxopiperidin-3-yl)-5-[[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione (PubChem CID 170749498) has the molecular formula C35H37FN6O8S and a molecular weight of 720.78 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione
• PubChem CID: 170749498
• Molecular Formula: C35H37FN6O8S
• Molecular Weight: 720.78 g/mol
• Exact Mass: 720.24
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(NCC(=O)N4CCC(COc5cc(F)c6c(=O)[nH]c(CSC7CCOCC7)nc6c5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C35H37FN6O8S/c36-25-14-21(15-26-31(25)33(46)39-28(38-26)18-51-22-7-11-49-12-8-22)50-17-19-5-9-41(10-6-19)30(44)16-37-20-1-2-23-24(13-20)35(48)42(34(23)47)27-3-4-29(43)40-32(27)45/h1-2,13-15,19,22,27,37H,3-12,16-18H2,(H,38,39,46)(H,40,43,45)
• InChIKey: SPMZOPIRBPAEEX-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 180.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.78
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione (CID 170749498) is 2-(2,6-dioxopiperidin-3-yl)-5-[[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(NCC(=O)N4CCC(COc5cc(F)c6c(=O)[nH]c(CSC7CCOCC7)nc6c5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione?

The InChIKey is SPMZOPIRBPAEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN6O8S/c36-25-14-21(15-26-31(25)33(46)39-28(38-26)18-51-22-7-11-49-12-8-22)50-17-19-5-9-41(10-6-19)30(44)16-37-20-1-2-23-24(13-20)35(48)42(34(23)47)27-3-4-29(43)40-32(27)45/h1-2,13-15,19,22,27,37H,3-12,16-18H2,(H,38,39,46)(H,40,43,45).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione has a molecular weight of 720.78 g/mol, XLogP of 2.61, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione is sourced from PubChem (CID 170749498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).