[4-azido-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl] trifluoromethanesulfonate

C22H20F4N4O5S — CID 170451577

About [4-azido-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl] trifluoromethanesulfonate

[4-azido-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl] trifluoromethanesulfonate (PubChem CID 170451577) has the molecular formula C22H20F4N4O5S and a molecular weight of 528.48 g/mol. Its IUPAC name is [4-azido-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [4-azido-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl] trifluoromethanesulfonate
• PubChem CID: 170451577
• Molecular Formula: C22H20F4N4O5S
• Molecular Weight: 528.48 g/mol
• Exact Mass: 528.11
• IUPAC Name: [4-azido-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl] trifluoromethanesulfonate
• SMILES: [N-]=[N+]=NC1CC(C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)OCC1OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C22H20F4N4O5S/c23-15-7-5-14(6-8-15)20-16-4-2-1-3-13(16)9-10-30(20)21(31)18-11-17(28-29-27)19(12-34-18)35-36(32,33)22(24,25)26/h1-8,17-20H,9-12H2/t17?,18?,19?,20-/m0/s1
• InChIKey: XWNARGJOSJTNAE-WSXZXBBNSA-N
• XLogP: 4.00
• TPSA: 121.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.48
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-azido-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl] trifluoromethanesulfonate?

The IUPAC name of [4-azido-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl] trifluoromethanesulfonate (CID 170451577) is [4-azido-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl] trifluoromethanesulfonate.

What is the SMILES notation for [4-azido-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl] trifluoromethanesulfonate?

The canonical SMILES for [4-azido-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl] trifluoromethanesulfonate is [N-]=[N+]=NC1CC(C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)OCC1OS(=O)(=O)C(F)(F)F.

What is the InChIKey of [4-azido-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl] trifluoromethanesulfonate?

The InChIKey is XWNARGJOSJTNAE-WSXZXBBNSA-N. The full InChI is InChI=1S/C22H20F4N4O5S/c23-15-7-5-14(6-8-15)20-16-4-2-1-3-13(16)9-10-30(20)21(31)18-11-17(28-29-27)19(12-34-18)35-36(32,33)22(24,25)26/h1-8,17-20H,9-12H2/t17?,18?,19?,20-/m0/s1.

What are the key properties of [4-azido-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl] trifluoromethanesulfonate?

[4-azido-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl] trifluoromethanesulfonate has a molecular weight of 528.48 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-azido-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 170451577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).