5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)-4H-isoquinoline-1,3-dione

C48H48F2N8O5 — CID 172701700

About 5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)-4H-isoquinoline-1,3-dione

5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)-4H-isoquinoline-1,3-dione (PubChem CID 172701700) has the molecular formula C48H48F2N8O5 and a molecular weight of 854.96 g/mol. Its IUPAC name is 5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)-4H-isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)-4H-isoquinoline-1,3-dione
• PubChem CID: 172701700
• Molecular Formula: C48H48F2N8O5
• Molecular Weight: 854.96 g/mol
• Exact Mass: 854.37
• IUPAC Name: 5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)-4H-isoquinoline-1,3-dione
• SMILES: O=C1CCC(N2C(=O)Cc3c(C#CCCCCCN4CCC(n5cc(-c6cnc7cccc(-c8cc(F)c(CN9CCOCC9)c(F)c8)c7n6)cn5)CC4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C48H48F2N8O5/c49-39-24-32(25-40(50)38(39)30-56-20-22-63-23-21-56)35-10-7-12-41-46(35)53-42(28-51-41)33-27-52-57(29-33)34-15-18-55(19-16-34)17-5-3-1-2-4-8-31-9-6-11-36-37(31)26-45(60)58(48(36)62)43-13-14-44(59)54-47(43)61/h6-7,9-12,24-25,27-29,34,43H,1-3,5,13-23,26,30H2,(H,54,59,61)
• InChIKey: DAWOTMPPEFDYRD-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 142.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.96
LogP ≤ 5	5.85
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)-4H-isoquinoline-1,3-dione?

The IUPAC name of 5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)-4H-isoquinoline-1,3-dione (CID 172701700) is 5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)-4H-isoquinoline-1,3-dione.

What is the SMILES notation for 5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)-4H-isoquinoline-1,3-dione?

The canonical SMILES for 5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)-4H-isoquinoline-1,3-dione is O=C1CCC(N2C(=O)Cc3c(C#CCCCCCN4CCC(n5cc(-c6cnc7cccc(-c8cc(F)c(CN9CCOCC9)c(F)c8)c7n6)cn5)CC4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)-4H-isoquinoline-1,3-dione?

The InChIKey is DAWOTMPPEFDYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48F2N8O5/c49-39-24-32(25-40(50)38(39)30-56-20-22-63-23-21-56)35-10-7-12-41-46(35)53-42(28-51-41)33-27-52-57(29-33)34-15-18-55(19-16-34)17-5-3-1-2-4-8-31-9-6-11-36-37(31)26-45(60)58(48(36)62)43-13-14-44(59)54-47(43)61/h6-7,9-12,24-25,27-29,34,43H,1-3,5,13-23,26,30H2,(H,54,59,61).

What are the key properties of 5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)-4H-isoquinoline-1,3-dione?

5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)-4H-isoquinoline-1,3-dione has a molecular weight of 854.96 g/mol, XLogP of 5.85, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 172701700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).