5-[(7-fluoro-1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione

C25H27FN6O5 — CID 90925994

About 5-[(7-fluoro-1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione

5-[(7-fluoro-1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione (PubChem CID 90925994) has the molecular formula C25H27FN6O5 and a molecular weight of 510.53 g/mol. Its IUPAC name is 5-[(7-fluoro-1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(7-fluoro-1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione
• PubChem CID: 90925994
• Molecular Formula: C25H27FN6O5
• Molecular Weight: 510.53 g/mol
• Exact Mass: 510.20
• IUPAC Name: 5-[(7-fluoro-1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1F)C(O)N(CC1(c3cc4nc(N5CCN(C)CC5)ccc4o3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C25H27FN6O5/c1-30-7-9-31(10-8-30)19-6-5-16-15(27-19)11-18(37-16)25(23(34)28-24(35)29-25)13-32-12-14-3-4-17(36-2)21(26)20(14)22(32)33/h3-6,11,22,33H,7-10,12-13H2,1-2H3,(H2,28,29,34,35)
• InChIKey: UCXGKFOHQOGZFW-UHFFFAOYSA-N
• XLogP: 1.27
• TPSA: 123.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.53
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(7-fluoro-1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?

The IUPAC name of 5-[(7-fluoro-1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione (CID 90925994) is 5-[(7-fluoro-1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione.

What is the SMILES notation for 5-[(7-fluoro-1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?

The canonical SMILES for 5-[(7-fluoro-1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione is COc1ccc2c(c1F)C(O)N(CC1(c3cc4nc(N5CCN(C)CC5)ccc4o3)NC(=O)NC1=O)C2.

What is the InChIKey of 5-[(7-fluoro-1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?

The InChIKey is UCXGKFOHQOGZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O5/c1-30-7-9-31(10-8-30)19-6-5-16-15(27-19)11-18(37-16)25(23(34)28-24(35)29-25)13-32-12-14-3-4-17(36-2)21(26)20(14)22(32)33/h3-6,11,22,33H,7-10,12-13H2,1-2H3,(H2,28,29,34,35).

What are the key properties of 5-[(7-fluoro-1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?

5-[(7-fluoro-1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione has a molecular weight of 510.53 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(7-fluoro-1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 90925994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).