[(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;formic acid

C30H43FN2O5Si — CID 174158029

About [(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;formic acid

[(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;formic acid (PubChem CID 174158029) has the molecular formula C30H43FN2O5Si and a molecular weight of 558.77 g/mol. Its IUPAC name is [(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;formic acid.

Molecular Properties

• Compound Name: [(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;formic acid
• PubChem CID: 174158029
• Molecular Formula: C30H43FN2O5Si
• Molecular Weight: 558.77 g/mol
• Exact Mass: 558.29
• IUPAC Name: [(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;formic acid
• SMILES: CC(C)(C)[Si](C)(C)OCCN[C@@H]1CC[C@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)OC1.O=CO
• InChI: InChI=1S/C29H41FN2O3Si.CH2O2/c1-29(2,3)36(4,5)35-19-17-31-24-14-15-26(34-20-24)28(33)32-18-16-21-8-6-7-9-25(21)27(32)22-10-12-23(30)13-11-22;2-1-3/h6-13,24,26-27,31H,14-20H2,1-5H3;1H,(H,2,3)/t24-,26-,27+;/m1./s1
• InChIKey: MOVKJBRTLKUOFT-QMGCZBMQSA-N
• XLogP: 5.16
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.77
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;formic acid?

The IUPAC name of [(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;formic acid (CID 174158029) is [(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;formic acid.

What is the SMILES notation for [(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;formic acid?

The canonical SMILES for [(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;formic acid is CC(C)(C)[Si](C)(C)OCCN[C@@H]1CC[C@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)OC1.O=CO.

What is the InChIKey of [(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;formic acid?

The InChIKey is MOVKJBRTLKUOFT-QMGCZBMQSA-N. The full InChI is InChI=1S/C29H41FN2O3Si.CH2O2/c1-29(2,3)36(4,5)35-19-17-31-24-14-15-26(34-20-24)28(33)32-18-16-21-8-6-7-9-25(21)27(32)22-10-12-23(30)13-11-22;2-1-3/h6-13,24,26-27,31H,14-20H2,1-5H3;1H,(H,2,3)/t24-,26-,27+;/m1./s1.

What are the key properties of [(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;formic acid?

[(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;formic acid has a molecular weight of 558.77 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;formic acid is sourced from PubChem (CID 174158029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).