6-[2-[7-[[4-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]methyl]-2-azaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

C44H45F4N5O7 — CID 171720022

About 6-[2-[7-[[4-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]methyl]-2-azaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

6-[2-[7-[[4-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]methyl]-2-azaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (PubChem CID 171720022) has the molecular formula C44H45F4N5O7 and a molecular weight of 831.86 g/mol. Its IUPAC name is 6-[2-[7-[[4-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]methyl]-2-azaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 6-[2-[7-[[4-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]methyl]-2-azaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
• PubChem CID: 171720022
• Molecular Formula: C44H45F4N5O7
• Molecular Weight: 831.86 g/mol
• Exact Mass: 831.33
• IUPAC Name: 6-[2-[7-[[4-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]methyl]-2-azaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
• SMILES: C[C@@H]1Cc2cc(O)ccc2[C@@H](c2c(F)cc(OCC3CCC4(CC3)CN(C(=O)CN3Cc5cc6c(cc5C3)C(=O)N(C3CCC(=O)NC3=O)C6=O)C4)cc2F)N1CC(F)F
• InChI: InChI=1S/C44H45F4N5O7/c1-23-10-25-11-28(54)2-3-30(25)40(52(23)18-36(47)48)39-33(45)14-29(15-34(39)46)60-20-24-6-8-44(9-7-24)21-51(22-44)38(56)19-50-16-26-12-31-32(13-27(26)17-50)43(59)53(42(31)58)35-4-5-37(55)49-41(35)57/h2-3,11-15,23-24,35-36,40,54H,4-10,16-22H2,1H3,(H,49,55,57)/t23-,35?,40+/m1/s1
• InChIKey: YDSILVNRVDAHKN-XIBVATLGSA-N
• XLogP: 5.09
• TPSA: 139.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.86
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[7-[[4-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]methyl]-2-azaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The IUPAC name of 6-[2-[7-[[4-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]methyl]-2-azaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (CID 171720022) is 6-[2-[7-[[4-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]methyl]-2-azaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

What is the SMILES notation for 6-[2-[7-[[4-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]methyl]-2-azaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The canonical SMILES for 6-[2-[7-[[4-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]methyl]-2-azaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is C[C@@H]1Cc2cc(O)ccc2[C@@H](c2c(F)cc(OCC3CCC4(CC3)CN(C(=O)CN3Cc5cc6c(cc5C3)C(=O)N(C3CCC(=O)NC3=O)C6=O)C4)cc2F)N1CC(F)F.

What is the InChIKey of 6-[2-[7-[[4-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]methyl]-2-azaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The InChIKey is YDSILVNRVDAHKN-XIBVATLGSA-N. The full InChI is InChI=1S/C44H45F4N5O7/c1-23-10-25-11-28(54)2-3-30(25)40(52(23)18-36(47)48)39-33(45)14-29(15-34(39)46)60-20-24-6-8-44(9-7-24)21-51(22-44)38(56)19-50-16-26-12-31-32(13-27(26)17-50)43(59)53(42(31)58)35-4-5-37(55)49-41(35)57/h2-3,11-15,23-24,35-36,40,54H,4-10,16-22H2,1H3,(H,49,55,57)/t23-,35?,40+/m1/s1.

What are the key properties of 6-[2-[7-[[4-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]methyl]-2-azaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

6-[2-[7-[[4-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]methyl]-2-azaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione has a molecular weight of 831.86 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[7-[[4-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]methyl]-2-azaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is sourced from PubChem (CID 171720022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).