4-[5-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]pentyl]-2-(3-fluoro-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C39H32ClFN8O4S — CID 158495424

About 4-[5-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]pentyl]-2-(3-fluoro-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[5-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]pentyl]-2-(3-fluoro-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 158495424) has the molecular formula C39H32ClFN8O4S and a molecular weight of 763.26 g/mol. Its IUPAC name is 4-[5-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]pentyl]-2-(3-fluoro-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[5-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]pentyl]-2-(3-fluoro-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 158495424
• Molecular Formula: C39H32ClFN8O4S
• Molecular Weight: 763.26 g/mol
• Exact Mass: 762.19
• IUPAC Name: 4-[5-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]pentyl]-2-(3-fluoro-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Cc1c(C#Cc2cnn(CCCCCc3cccc4c3C(=O)N(C3(F)CCC(=O)NC3=O)C4=O)c2)sc2c1C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2
• InChI: InChI=1S/C39H32ClFN8O4S/c1-22-29(54-37-32(22)34(26-11-13-27(40)14-12-26)42-20-30-46-45-23(2)48(30)37)15-10-24-19-43-47(21-24)18-5-3-4-7-25-8-6-9-28-33(25)36(52)49(35(28)51)39(41)17-16-31(50)44-38(39)53/h6,8-9,11-14,19,21H,3-5,7,16-18,20H2,1-2H3,(H,44,50,53)
• InChIKey: HJFMKUAOINCYAL-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 144.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.26
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]pentyl]-2-(3-fluoro-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[5-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]pentyl]-2-(3-fluoro-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 158495424) is 4-[5-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]pentyl]-2-(3-fluoro-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[5-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]pentyl]-2-(3-fluoro-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[5-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]pentyl]-2-(3-fluoro-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1c(C#Cc2cnn(CCCCCc3cccc4c3C(=O)N(C3(F)CCC(=O)NC3=O)C4=O)c2)sc2c1C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2.

What is the InChIKey of 4-[5-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]pentyl]-2-(3-fluoro-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is HJFMKUAOINCYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32ClFN8O4S/c1-22-29(54-37-32(22)34(26-11-13-27(40)14-12-26)42-20-30-46-45-23(2)48(30)37)15-10-24-19-43-47(21-24)18-5-3-4-7-25-8-6-9-28-33(25)36(52)49(35(28)51)39(41)17-16-31(50)44-38(39)53/h6,8-9,11-14,19,21H,3-5,7,16-18,20H2,1-2H3,(H,44,50,53).

What are the key properties of 4-[5-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]pentyl]-2-(3-fluoro-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[5-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]pentyl]-2-(3-fluoro-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 763.26 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]pentyl]-2-(3-fluoro-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 158495424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).