[8-[1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-6-fluoroisoquinolin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

C29H47FN2O6Si2 — CID 174156639

About [8-[1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-6-fluoroisoquinolin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

[8-[1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-6-fluoroisoquinolin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 174156639) has the molecular formula C29H47FN2O6Si2 and a molecular weight of 594.87 g/mol. Its IUPAC name is [8-[1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-6-fluoroisoquinolin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

• Compound Name: [8-[1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-6-fluoroisoquinolin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
• PubChem CID: 174156639
• Molecular Formula: C29H47FN2O6Si2
• Molecular Weight: 594.87 g/mol
• Exact Mass: 594.30
• IUPAC Name: [8-[1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-6-fluoroisoquinolin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
• SMILES: CC(C)(C)OC(=O)N(C(=O)O)c1cc2cc(F)cc(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)c2cn1
• InChI: InChI=1S/C29H47FN2O6Si2/c1-27(2,3)37-26(35)32(25(33)34)24-15-19-14-20(30)16-21(22(19)17-31-24)23(38-40(12,13)29(7,8)9)18-36-39(10,11)28(4,5)6/h14-17,23H,18H2,1-13H3,(H,33,34)
• InChIKey: DBUNZWSZDBMEBJ-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.87
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8-[1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-6-fluoroisoquinolin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

The IUPAC name of [8-[1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-6-fluoroisoquinolin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 174156639) is [8-[1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-6-fluoroisoquinolin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

What is the SMILES notation for [8-[1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-6-fluoroisoquinolin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

The canonical SMILES for [8-[1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-6-fluoroisoquinolin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is CC(C)(C)OC(=O)N(C(=O)O)c1cc2cc(F)cc(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)c2cn1.

What is the InChIKey of [8-[1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-6-fluoroisoquinolin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

The InChIKey is DBUNZWSZDBMEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47FN2O6Si2/c1-27(2,3)37-26(35)32(25(33)34)24-15-19-14-20(30)16-21(22(19)17-31-24)23(38-40(12,13)29(7,8)9)18-36-39(10,11)28(4,5)6/h14-17,23H,18H2,1-13H3,(H,33,34).

What are the key properties of [8-[1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-6-fluoroisoquinolin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

[8-[1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-6-fluoroisoquinolin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 594.87 g/mol, XLogP of 8.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-6-fluoroisoquinolin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 174156639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).