6-[(2-fluoro-6-iodo-4-isoquinolin-5-ylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C23H15FIN3O — CID 163899190

About 6-[(2-fluoro-6-iodo-4-isoquinolin-5-ylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

6-[(2-fluoro-6-iodo-4-isoquinolin-5-ylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 163899190) has the molecular formula C23H15FIN3O and a molecular weight of 495.30 g/mol. Its IUPAC name is 6-[(2-fluoro-6-iodo-4-isoquinolin-5-ylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 6-[(2-fluoro-6-iodo-4-isoquinolin-5-ylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 163899190
• Molecular Formula: C23H15FIN3O
• Molecular Weight: 495.30 g/mol
• Exact Mass: 495.02
• IUPAC Name: 6-[(2-fluoro-6-iodo-4-isoquinolin-5-ylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: O=C1c2cccnc2CN1Cc1c(F)cc(-c2cccc3cnccc23)cc1I
• InChI: InChI=1S/C23H15FIN3O/c24-20-9-15(16-4-1-3-14-11-26-8-6-17(14)16)10-21(25)19(20)12-28-13-22-18(23(28)29)5-2-7-27-22/h1-11H,12-13H2
• InChIKey: QIHUCYLTGFEREA-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 46.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.30
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(2-fluoro-6-iodo-4-isoquinolin-5-ylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 6-[(2-fluoro-6-iodo-4-isoquinolin-5-ylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 163899190) is 6-[(2-fluoro-6-iodo-4-isoquinolin-5-ylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for 6-[(2-fluoro-6-iodo-4-isoquinolin-5-ylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 6-[(2-fluoro-6-iodo-4-isoquinolin-5-ylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is O=C1c2cccnc2CN1Cc1c(F)cc(-c2cccc3cnccc23)cc1I.

What is the InChIKey of 6-[(2-fluoro-6-iodo-4-isoquinolin-5-ylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The InChIKey is QIHUCYLTGFEREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FIN3O/c24-20-9-15(16-4-1-3-14-11-26-8-6-17(14)16)10-21(25)19(20)12-28-13-22-18(23(28)29)5-2-7-27-22/h1-11H,12-13H2.

What are the key properties of 6-[(2-fluoro-6-iodo-4-isoquinolin-5-ylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?

6-[(2-fluoro-6-iodo-4-isoquinolin-5-ylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 495.30 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-fluoro-6-iodo-4-isoquinolin-5-ylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 163899190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).