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

C35H32FN7O — CID 170649024

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

2-benzyl-7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 170649024) has the molecular formula C35H32FN7O and a molecular weight of 585.69 g/mol. Its IUPAC name is 2-benzyl-7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: 2-benzyl-7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline
• PubChem CID: 170649024
• Molecular Formula: C35H32FN7O
• Molecular Weight: 585.69 g/mol
• Exact Mass: 585.27
• IUPAC Name: 2-benzyl-7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline
• SMILES: Fc1ncccc1-c1ccc2c(c1)c(-c1cn(-c3ccc4c(c3)CN(Cc3ccccc3)CC4)nn1)nn2C1CCCCO1
• InChI: InChI=1S/C35H32FN7O/c36-35-29(9-6-16-37-35)26-12-14-32-30(20-26)34(39-43(32)33-10-4-5-18-44-33)31-23-42(40-38-31)28-13-11-25-15-17-41(22-27(25)19-28)21-24-7-2-1-3-8-24/h1-3,6-9,11-14,16,19-20,23,33H,4-5,10,15,17-18,21-22H2
• InChIKey: GJSSQTYLDAAWTP-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 73.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.69
LogP ≤ 5	6.74
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 2-benzyl-7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline?

The IUPAC name of 2-benzyl-7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline (CID 170649024) is 2-benzyl-7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline.

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

The canonical SMILES for 2-benzyl-7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline is Fc1ncccc1-c1ccc2c(c1)c(-c1cn(-c3ccc4c(c3)CN(Cc3ccccc3)CC4)nn1)nn2C1CCCCO1.

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

The InChIKey is GJSSQTYLDAAWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN7O/c36-35-29(9-6-16-37-35)26-12-14-32-30(20-26)34(39-43(32)33-10-4-5-18-44-33)31-23-42(40-38-31)28-13-11-25-15-17-41(22-27(25)19-28)21-24-7-2-1-3-8-24/h1-3,6-9,11-14,16,19-20,23,33H,4-5,10,15,17-18,21-22H2.

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

2-benzyl-7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 585.69 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 170649024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).