6-fluoro-2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-5-carboxamide

C28H29FN4O6 — CID 58053737

About 6-fluoro-2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-5-carboxamide

6-fluoro-2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-5-carboxamide (PubChem CID 58053737) has the molecular formula C28H29FN4O6 and a molecular weight of 536.56 g/mol. Its IUPAC name is 6-fluoro-2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-5-carboxamide.

Molecular Properties

• Compound Name: 6-fluoro-2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-5-carboxamide
• PubChem CID: 58053737
• Molecular Formula: C28H29FN4O6
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.21
• IUPAC Name: 6-fluoro-2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-5-carboxamide
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cc(C(=O)NCCNC(C)C)c(F)cc4o3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C28H29FN4O6/c1-15(2)30-6-7-31-25(35)20-8-17-9-23(39-22(17)11-21(20)29)28(12-24(34)32-27(28)37)14-33-13-16-4-5-18(38-3)10-19(16)26(33)36/h4-5,8-11,15,30H,6-7,12-14H2,1-3H3,(H,31,35)(H,32,34,37)/t28-/m1/s1
• InChIKey: NZTNMXUMZSXCHE-MUUNZHRXSA-N
• XLogP: 2.25
• TPSA: 129.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-5-carboxamide?

The IUPAC name of 6-fluoro-2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-5-carboxamide (CID 58053737) is 6-fluoro-2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-5-carboxamide.

What is the SMILES notation for 6-fluoro-2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-5-carboxamide?

The canonical SMILES for 6-fluoro-2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-5-carboxamide is COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cc(C(=O)NCCNC(C)C)c(F)cc4o3)CC(=O)NC1=O)C2.

What is the InChIKey of 6-fluoro-2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-5-carboxamide?

The InChIKey is NZTNMXUMZSXCHE-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H29FN4O6/c1-15(2)30-6-7-31-25(35)20-8-17-9-23(39-22(17)11-21(20)29)28(12-24(34)32-27(28)37)14-33-13-16-4-5-18(38-3)10-19(16)26(33)36/h4-5,8-11,15,30H,6-7,12-14H2,1-3H3,(H,31,35)(H,32,34,37)/t28-/m1/s1.

What are the key properties of 6-fluoro-2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-5-carboxamide?

6-fluoro-2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-5-carboxamide has a molecular weight of 536.56 g/mol, XLogP of 2.25, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-5-carboxamide is sourced from PubChem (CID 58053737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).