(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(2-methyl-3,5-dioxopyrrolidin-2-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione

C25H20FN5O7 — CID 58054057

About (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(2-methyl-3,5-dioxopyrrolidin-2-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione

(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(2-methyl-3,5-dioxopyrrolidin-2-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione (PubChem CID 58054057) has the molecular formula C25H20FN5O7 and a molecular weight of 521.46 g/mol. Its IUPAC name is (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(2-methyl-3,5-dioxopyrrolidin-2-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(2-methyl-3,5-dioxopyrrolidin-2-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione
• PubChem CID: 58054057
• Molecular Formula: C25H20FN5O7
• Molecular Weight: 521.46 g/mol
• Exact Mass: 521.13
• IUPAC Name: (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(2-methyl-3,5-dioxopyrrolidin-2-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(C5(C)NC(=O)CC5=O)ccc4o3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C25H20FN5O7/c1-24(16(32)8-18(33)29-24)15-6-5-13-12(27-15)7-17(38-13)25(22(35)28-23(36)30-25)10-31-9-11-3-4-14(37-2)20(26)19(11)21(31)34/h3-7H,8-10H2,1-2H3,(H,29,33)(H2,28,30,35,36)/t24?,25-/m0/s1
• InChIKey: ZVKVZJZMNDAGCJ-BBMPLOMVSA-N
• XLogP: 0.97
• TPSA: 159.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.46
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(2-methyl-3,5-dioxopyrrolidin-2-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?

The IUPAC name of (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(2-methyl-3,5-dioxopyrrolidin-2-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione (CID 58054057) is (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(2-methyl-3,5-dioxopyrrolidin-2-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione.

What is the SMILES notation for (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(2-methyl-3,5-dioxopyrrolidin-2-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?

The canonical SMILES for (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(2-methyl-3,5-dioxopyrrolidin-2-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(C5(C)NC(=O)CC5=O)ccc4o3)NC(=O)NC1=O)C2.

What is the InChIKey of (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(2-methyl-3,5-dioxopyrrolidin-2-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?

The InChIKey is ZVKVZJZMNDAGCJ-BBMPLOMVSA-N. The full InChI is InChI=1S/C25H20FN5O7/c1-24(16(32)8-18(33)29-24)15-6-5-13-12(27-15)7-17(38-13)25(22(35)28-23(36)30-25)10-31-9-11-3-4-14(37-2)20(26)19(11)21(31)34/h3-7H,8-10H2,1-2H3,(H,29,33)(H2,28,30,35,36)/t24?,25-/m0/s1.

What are the key properties of (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(2-methyl-3,5-dioxopyrrolidin-2-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?

(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(2-methyl-3,5-dioxopyrrolidin-2-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione has a molecular weight of 521.46 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(2-methyl-3,5-dioxopyrrolidin-2-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 58054057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).