4-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl)isoindole-1,3-dione

C50H50F2N8O7 — CID 138467414

About 4-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl)isoindole-1,3-dione

4-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl)isoindole-1,3-dione (PubChem CID 138467414) has the molecular formula C50H50F2N8O7 and a molecular weight of 912.99 g/mol. Its IUPAC name is 4-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl)isoindole-1,3-dione
• PubChem CID: 138467414
• Molecular Formula: C50H50F2N8O7
• Molecular Weight: 912.99 g/mol
• Exact Mass: 912.38
• IUPAC Name: 4-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl)isoindole-1,3-dione
• SMILES: CC(O)(C#CCOc1cccc2c1C(=O)N(C13CCC(C1)C(=O)NC3=O)C2=O)CCCN1CCC(n2cc(-c3cnc4cccc(-c5cc(F)c(CN6CCOCC6)c(F)c5)c4n3)cn2)CC1
• InChI: InChI=1S/C50H50F2N8O7/c1-49(65,14-5-21-67-42-9-3-7-36-43(42)47(63)60(46(36)62)50-15-10-31(26-50)45(61)56-48(50)64)13-4-16-57-17-11-34(12-18-57)59-29-33(27-54-59)41-28-53-40-8-2-6-35(44(40)55-41)32-24-38(51)37(39(52)25-32)30-58-19-22-66-23-20-58/h2-3,6-9,24-25,27-29,31,34,65H,4,10-13,15-23,26,30H2,1H3,(H,56,61,64)
• InChIKey: PCNFFUFPPPPQJL-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 172.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.99
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl)isoindole-1,3-dione?

The IUPAC name of 4-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl)isoindole-1,3-dione (CID 138467414) is 4-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl)isoindole-1,3-dione is CC(O)(C#CCOc1cccc2c1C(=O)N(C13CCC(C1)C(=O)NC3=O)C2=O)CCCN1CCC(n2cc(-c3cnc4cccc(-c5cc(F)c(CN6CCOCC6)c(F)c5)c4n3)cn2)CC1.

What is the InChIKey of 4-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl)isoindole-1,3-dione?

The InChIKey is PCNFFUFPPPPQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50F2N8O7/c1-49(65,14-5-21-67-42-9-3-7-36-43(42)47(63)60(46(36)62)50-15-10-31(26-50)45(61)56-48(50)64)13-4-16-57-17-11-34(12-18-57)59-29-33(27-54-59)41-28-53-40-8-2-6-35(44(40)55-41)32-24-38(51)37(39(52)25-32)30-58-19-22-66-23-20-58/h2-3,6-9,24-25,27-29,31,34,65H,4,10-13,15-23,26,30H2,1H3,(H,56,61,64).

What are the key properties of 4-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl)isoindole-1,3-dione?

4-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl)isoindole-1,3-dione has a molecular weight of 912.99 g/mol, XLogP of 5.31, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl)isoindole-1,3-dione is sourced from PubChem (CID 138467414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).