(5S)-5-[(8-fluoro-7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(5-methylfuro[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione

C22H19FN4O5 — CID 143989773

About (5S)-5-[(8-fluoro-7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(5-methylfuro[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione

(5S)-5-[(8-fluoro-7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(5-methylfuro[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione (PubChem CID 143989773) has the molecular formula C22H19FN4O5 and a molecular weight of 438.42 g/mol. Its IUPAC name is (5S)-5-[(8-fluoro-7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(5-methylfuro[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-[(8-fluoro-7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(5-methylfuro[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione
• PubChem CID: 143989773
• Molecular Formula: C22H19FN4O5
• Molecular Weight: 438.42 g/mol
• Exact Mass: 438.13
• IUPAC Name: (5S)-5-[(8-fluoro-7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(5-methylfuro[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(C)ccc4o3)NC(=O)NC1=O)CC2
• InChI: InChI=1S/C22H19FN4O5/c1-11-3-5-14-13(24-11)9-16(32-14)22(20(29)25-21(30)26-22)10-27-8-7-12-4-6-15(31-2)18(23)17(12)19(27)28/h3-6,9H,7-8,10H2,1-2H3,(H2,25,26,29,30)/t22-/m0/s1
• InChIKey: YBCJNFRLXBPSGO-QFIPXVFZSA-N
• XLogP: 2.02
• TPSA: 113.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.42
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(8-fluoro-7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(5-methylfuro[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione?

The IUPAC name of (5S)-5-[(8-fluoro-7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(5-methylfuro[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione (CID 143989773) is (5S)-5-[(8-fluoro-7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(5-methylfuro[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione.

What is the SMILES notation for (5S)-5-[(8-fluoro-7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(5-methylfuro[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione?

The canonical SMILES for (5S)-5-[(8-fluoro-7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(5-methylfuro[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(C)ccc4o3)NC(=O)NC1=O)CC2.

What is the InChIKey of (5S)-5-[(8-fluoro-7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(5-methylfuro[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione?

The InChIKey is YBCJNFRLXBPSGO-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H19FN4O5/c1-11-3-5-14-13(24-11)9-16(32-14)22(20(29)25-21(30)26-22)10-27-8-7-12-4-6-15(31-2)18(23)17(12)19(27)28/h3-6,9H,7-8,10H2,1-2H3,(H2,25,26,29,30)/t22-/m0/s1.

What are the key properties of (5S)-5-[(8-fluoro-7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(5-methylfuro[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione?

(5S)-5-[(8-fluoro-7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(5-methylfuro[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione has a molecular weight of 438.42 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[(8-fluoro-7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(5-methylfuro[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione is sourced from PubChem (CID 143989773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).