3-[6-[4-(benzylamino)-1-[[5-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-1-[(3-fluorophenyl)methyl]piperidin-4-yl]amino]-phenylmethyl]-2,3-difluorophenyl]methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C64H63F3N8O8 — CID 170075319

About 3-[6-[4-(benzylamino)-1-[[5-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-1-[(3-fluorophenyl)methyl]piperidin-4-yl]amino]-phenylmethyl]-2,3-difluorophenyl]methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-(benzylamino)-1-[[5-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-1-[(3-fluorophenyl)methyl]piperidin-4-yl]amino]-phenylmethyl]-2,3-difluorophenyl]methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170075319) has the molecular formula C64H63F3N8O8 and a molecular weight of 1129.25 g/mol. Its IUPAC name is 3-[6-[4-(benzylamino)-1-[[5-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-1-[(3-fluorophenyl)methyl]piperidin-4-yl]amino]-phenylmethyl]-2,3-difluorophenyl]methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-(benzylamino)-1-[[5-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-1-[(3-fluorophenyl)methyl]piperidin-4-yl]amino]-phenylmethyl]-2,3-difluorophenyl]methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170075319
• Molecular Formula: C64H63F3N8O8
• Molecular Weight: 1129.25 g/mol
• Exact Mass: 1128.47
• IUPAC Name: 3-[6-[4-(benzylamino)-1-[[5-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-1-[(3-fluorophenyl)methyl]piperidin-4-yl]amino]-phenylmethyl]-2,3-difluorophenyl]methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(OC4CN(Cc5cc(C(NC6CCN(Cc7cccc(F)c7)CC6Oc6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)c6ccccc6)cc(F)c5F)CCC4NCc4ccccc4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C64H63F3N8O8/c65-45-13-7-10-39(26-45)32-72-25-23-52(56(37-72)83-47-15-17-49-43(29-47)35-75(64(49)81)54-19-21-58(77)71-62(54)79)69-60(40-11-5-2-6-12-40)41-27-44(59(67)50(66)30-41)33-73-24-22-51(68-31-38-8-3-1-4-9-38)55(36-73)82-46-14-16-48-42(28-46)34-74(63(48)80)53-18-20-57(76)70-61(53)78/h1-17,26-30,51-56,60,68-69H,18-25,31-37H2,(H,70,76,78)(H,71,77,79)
• InChIKey: JMGAMWWBPCJFKE-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 181.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.25
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(benzylamino)-1-[[5-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-1-[(3-fluorophenyl)methyl]piperidin-4-yl]amino]-phenylmethyl]-2,3-difluorophenyl]methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-(benzylamino)-1-[[5-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-1-[(3-fluorophenyl)methyl]piperidin-4-yl]amino]-phenylmethyl]-2,3-difluorophenyl]methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170075319) is 3-[6-[4-(benzylamino)-1-[[5-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-1-[(3-fluorophenyl)methyl]piperidin-4-yl]amino]-phenylmethyl]-2,3-difluorophenyl]methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-(benzylamino)-1-[[5-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-1-[(3-fluorophenyl)methyl]piperidin-4-yl]amino]-phenylmethyl]-2,3-difluorophenyl]methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-(benzylamino)-1-[[5-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-1-[(3-fluorophenyl)methyl]piperidin-4-yl]amino]-phenylmethyl]-2,3-difluorophenyl]methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OC4CN(Cc5cc(C(NC6CCN(Cc7cccc(F)c7)CC6Oc6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)c6ccccc6)cc(F)c5F)CCC4NCc4ccccc4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[4-(benzylamino)-1-[[5-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-1-[(3-fluorophenyl)methyl]piperidin-4-yl]amino]-phenylmethyl]-2,3-difluorophenyl]methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is JMGAMWWBPCJFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H63F3N8O8/c65-45-13-7-10-39(26-45)32-72-25-23-52(56(37-72)83-47-15-17-49-43(29-47)35-75(64(49)81)54-19-21-58(77)71-62(54)79)69-60(40-11-5-2-6-12-40)41-27-44(59(67)50(66)30-41)33-73-24-22-51(68-31-38-8-3-1-4-9-38)55(36-73)82-46-14-16-48-42(28-46)34-74(63(48)80)53-18-20-57(76)70-61(53)78/h1-17,26-30,51-56,60,68-69H,18-25,31-37H2,(H,70,76,78)(H,71,77,79).

What are the key properties of 3-[6-[4-(benzylamino)-1-[[5-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-1-[(3-fluorophenyl)methyl]piperidin-4-yl]amino]-phenylmethyl]-2,3-difluorophenyl]methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-(benzylamino)-1-[[5-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-1-[(3-fluorophenyl)methyl]piperidin-4-yl]amino]-phenylmethyl]-2,3-difluorophenyl]methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 1129.25 g/mol, XLogP of 6.84, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-(benzylamino)-1-[[5-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-1-[(3-fluorophenyl)methyl]piperidin-4-yl]amino]-phenylmethyl]-2,3-difluorophenyl]methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170075319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).