5-[6-[4-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]cyclohexyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

C48H47ClFN7O6 — CID 167417553

About 5-[6-[4-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]cyclohexyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

5-[6-[4-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]cyclohexyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (PubChem CID 167417553) has the molecular formula C48H47ClFN7O6 and a molecular weight of 872.40 g/mol. Its IUPAC name is 5-[6-[4-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]cyclohexyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[6-[4-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]cyclohexyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• PubChem CID: 167417553
• Molecular Formula: C48H47ClFN7O6
• Molecular Weight: 872.40 g/mol
• Exact Mass: 871.33
• IUPAC Name: 5-[6-[4-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]cyclohexyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(OC2C(C)(C)C(N3Cc4nc(C#CC5CCC(N6CC7(CN(c8cc9c(cc8F)C(=O)N(C8CCC(=O)NC8=O)C9=O)C7)C6)CC5)ccc4C3=O)C2(C)C)cc1Cl
• InChI: InChI=1S/C48H47ClFN7O6/c1-46(2)44(47(3,4)45(46)63-29-13-15-35(51-5)33(49)18-29)56-21-36-30(41(56)60)14-10-27(52-36)9-6-26-7-11-28(12-8-26)54-22-48(23-54)24-55(25-48)38-20-32-31(19-34(38)50)42(61)57(43(32)62)37-16-17-39(58)53-40(37)59/h10,13-15,18-20,26,28,37,44-45H,7-8,11-12,16-17,21-25H2,1-4H3,(H,53,58,59)
• InChIKey: QIHMDDUQBRZXLM-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 136.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.40
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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-[6-[4-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]cyclohexyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The IUPAC name of 5-[6-[4-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]cyclohexyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (CID 167417553) is 5-[6-[4-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]cyclohexyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

What is the SMILES notation for 5-[6-[4-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]cyclohexyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The canonical SMILES for 5-[6-[4-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]cyclohexyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is [C-]#[N+]c1ccc(OC2C(C)(C)C(N3Cc4nc(C#CC5CCC(N6CC7(CN(c8cc9c(cc8F)C(=O)N(C8CCC(=O)NC8=O)C9=O)C7)C6)CC5)ccc4C3=O)C2(C)C)cc1Cl.

What is the InChIKey of 5-[6-[4-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]cyclohexyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The InChIKey is QIHMDDUQBRZXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47ClFN7O6/c1-46(2)44(47(3,4)45(46)63-29-13-15-35(51-5)33(49)18-29)56-21-36-30(41(56)60)14-10-27(52-36)9-6-26-7-11-28(12-8-26)54-22-48(23-54)24-55(25-48)38-20-32-31(19-34(38)50)42(61)57(43(32)62)37-16-17-39(58)53-40(37)59/h10,13-15,18-20,26,28,37,44-45H,7-8,11-12,16-17,21-25H2,1-4H3,(H,53,58,59).

What are the key properties of 5-[6-[4-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]cyclohexyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

5-[6-[4-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]cyclohexyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione has a molecular weight of 872.40 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[4-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]cyclohexyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 167417553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).