6-[2-amino-6-fluoro-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-7-iodo-3,4-dihydro-2H-isoquinolin-1-one

C25H24FIN4O — CID 166093867

About 6-[2-amino-6-fluoro-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-7-iodo-3,4-dihydro-2H-isoquinolin-1-one

6-[2-amino-6-fluoro-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-7-iodo-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166093867) has the molecular formula C25H24FIN4O and a molecular weight of 542.40 g/mol. Its IUPAC name is 6-[2-amino-6-fluoro-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-7-iodo-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[2-amino-6-fluoro-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-7-iodo-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 166093867
• Molecular Formula: C25H24FIN4O
• Molecular Weight: 542.40 g/mol
• Exact Mass: 542.10
• IUPAC Name: 6-[2-amino-6-fluoro-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-7-iodo-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: Nc1nc(F)c(-c2ccc(C3CCNCC3)cc2)cc1-c1cc2c(cc1I)C(=O)NCC2
• InChI: InChI=1S/C25H24FIN4O/c26-23-18(16-3-1-14(2-4-16)15-5-8-29-9-6-15)12-21(24(28)31-23)20-11-17-7-10-30-25(32)19(17)13-22(20)27/h1-4,11-13,15,29H,5-10H2,(H2,28,31)(H,30,32)
• InChIKey: HDLLBMLMZKZTCF-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 80.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.40
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-6-fluoro-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-7-iodo-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 6-[2-amino-6-fluoro-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-7-iodo-3,4-dihydro-2H-isoquinolin-1-one (CID 166093867) is 6-[2-amino-6-fluoro-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-7-iodo-3,4-dihydro-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[2-amino-6-fluoro-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-7-iodo-3,4-dihydro-2H-isoquinolin-1-one?

The canonical SMILES for 6-[2-amino-6-fluoro-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-7-iodo-3,4-dihydro-2H-isoquinolin-1-one is Nc1nc(F)c(-c2ccc(C3CCNCC3)cc2)cc1-c1cc2c(cc1I)C(=O)NCC2.

What is the InChIKey of 6-[2-amino-6-fluoro-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-7-iodo-3,4-dihydro-2H-isoquinolin-1-one?

The InChIKey is HDLLBMLMZKZTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FIN4O/c26-23-18(16-3-1-14(2-4-16)15-5-8-29-9-6-15)12-21(24(28)31-23)20-11-17-7-10-30-25(32)19(17)13-22(20)27/h1-4,11-13,15,29H,5-10H2,(H2,28,31)(H,30,32).

What are the key properties of 6-[2-amino-6-fluoro-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-7-iodo-3,4-dihydro-2H-isoquinolin-1-one?

6-[2-amino-6-fluoro-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-7-iodo-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 542.40 g/mol, XLogP of 4.49, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-amino-6-fluoro-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-7-iodo-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166093867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).