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

C30H28FN7O2 — CID 170649118

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

1-[7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 170649118) has the molecular formula C30H28FN7O2 and a molecular weight of 537.60 g/mol. Its IUPAC name is 1-[7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• PubChem CID: 170649118
• Molecular Formula: C30H28FN7O2
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.23
• IUPAC Name: 1-[7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• SMILES: CC(=O)N1CCc2ccc(-n3cc(-c4nn(C5CCCCO5)c5ccc(-c6cccnc6F)cc45)nn3)cc2C1
• InChI: InChI=1S/C30H28FN7O2/c1-19(39)36-13-11-20-7-9-23(15-22(20)17-36)37-18-26(33-35-37)29-25-16-21(24-5-4-12-32-30(24)31)8-10-27(25)38(34-29)28-6-2-3-14-40-28/h4-5,7-10,12,15-16,18,28H,2-3,6,11,13-14,17H2,1H3
• InChIKey: HYUVLGYONYLSSS-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 90.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 170649118) is 1-[7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

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

The canonical SMILES for 1-[7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CC(=O)N1CCc2ccc(-n3cc(-c4nn(C5CCCCO5)c5ccc(-c6cccnc6F)cc45)nn3)cc2C1.

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

The InChIKey is HYUVLGYONYLSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN7O2/c1-19(39)36-13-11-20-7-9-23(15-22(20)17-36)37-18-26(33-35-37)29-25-16-21(24-5-4-12-32-30(24)31)8-10-27(25)38(34-29)28-6-2-3-14-40-28/h4-5,7-10,12,15-16,18,28H,2-3,6,11,13-14,17H2,1H3.

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

1-[7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 537.60 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 170649118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).