[7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methoxyphenyl)methanone

C36H32FN7O3 — CID 170649026

About [7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methoxyphenyl)methanone

[7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methoxyphenyl)methanone (PubChem CID 170649026) has the molecular formula C36H32FN7O3 and a molecular weight of 629.70 g/mol. Its IUPAC name is [7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methoxyphenyl)methanone
• PubChem CID: 170649026
• Molecular Formula: C36H32FN7O3
• Molecular Weight: 629.70 g/mol
• Exact Mass: 629.26
• IUPAC Name: [7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methoxyphenyl)methanone
• SMILES: COc1ccc(C(=O)N2CCc3ccc(-n4cc(-c5nn(C6CCCCO6)c6ccc(-c7cccnc7F)cc56)nn4)cc3C2)cc1
• InChI: InChI=1S/C36H32FN7O3/c1-46-28-12-8-24(9-13-28)36(45)42-17-15-23-7-11-27(19-26(23)21-42)43-22-31(39-41-43)34-30-20-25(29-5-4-16-38-35(29)37)10-14-32(30)44(40-34)33-6-2-3-18-47-33/h4-5,7-14,16,19-20,22,33H,2-3,6,15,17-18,21H2,1H3
• InChIKey: CRECDJNNTMQUNO-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 100.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.70
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methoxyphenyl)methanone?

The IUPAC name of [7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methoxyphenyl)methanone (CID 170649026) is [7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methoxyphenyl)methanone.

What is the SMILES notation for [7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methoxyphenyl)methanone?

The canonical SMILES for [7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCc3ccc(-n4cc(-c5nn(C6CCCCO6)c6ccc(-c7cccnc7F)cc56)nn4)cc3C2)cc1.

What is the InChIKey of [7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methoxyphenyl)methanone?

The InChIKey is CRECDJNNTMQUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32FN7O3/c1-46-28-12-8-24(9-13-28)36(45)42-17-15-23-7-11-27(19-26(23)21-42)43-22-31(39-41-43)34-30-20-25(29-5-4-16-38-35(29)37)10-14-32(30)44(40-34)33-6-2-3-18-47-33/h4-5,7-14,16,19-20,22,33H,2-3,6,15,17-18,21H2,1H3.

What are the key properties of [7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methoxyphenyl)methanone?

[7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methoxyphenyl)methanone has a molecular weight of 629.70 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 170649026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).