[(2S)-4-azido-5-trimethylsilyloxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C24H29FN4O3Si — CID 174012375

About [(2S)-4-azido-5-trimethylsilyloxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[(2S)-4-azido-5-trimethylsilyloxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 174012375) has the molecular formula C24H29FN4O3Si and a molecular weight of 468.61 g/mol. Its IUPAC name is [(2S)-4-azido-5-trimethylsilyloxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: [(2S)-4-azido-5-trimethylsilyloxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 174012375
• Molecular Formula: C24H29FN4O3Si
• Molecular Weight: 468.61 g/mol
• Exact Mass: 468.20
• IUPAC Name: [(2S)-4-azido-5-trimethylsilyloxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: C[Si](C)(C)OC1CO[C@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)CC1N=[N+]=[N-]
• InChI: InChI=1S/C24H29FN4O3Si/c1-33(2,3)32-22-15-31-21(14-20(22)27-28-26)24(30)29-13-12-16-6-4-5-7-19(16)23(29)17-8-10-18(25)11-9-17/h4-11,20-23H,12-15H2,1-3H3/t20?,21-,22?,23-/m0/s1
• InChIKey: JSZAFASHXGNKRE-ZWDXQAFOSA-N
• XLogP: 4.99
• TPSA: 87.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.61
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-azido-5-trimethylsilyloxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The IUPAC name of [(2S)-4-azido-5-trimethylsilyloxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 174012375) is [(2S)-4-azido-5-trimethylsilyloxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

What is the SMILES notation for [(2S)-4-azido-5-trimethylsilyloxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The canonical SMILES for [(2S)-4-azido-5-trimethylsilyloxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is C[Si](C)(C)OC1CO[C@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)CC1N=[N+]=[N-].

What is the InChIKey of [(2S)-4-azido-5-trimethylsilyloxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The InChIKey is JSZAFASHXGNKRE-ZWDXQAFOSA-N. The full InChI is InChI=1S/C24H29FN4O3Si/c1-33(2,3)32-22-15-31-21(14-20(22)27-28-26)24(30)29-13-12-16-6-4-5-7-19(16)23(29)17-8-10-18(25)11-9-17/h4-11,20-23H,12-15H2,1-3H3/t20?,21-,22?,23-/m0/s1.

What are the key properties of [(2S)-4-azido-5-trimethylsilyloxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

[(2S)-4-azido-5-trimethylsilyloxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 468.61 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-azido-5-trimethylsilyloxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 174012375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).