4-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-fluoro-N-methoxy-N-methylpent-2-enamide

C23H42FNO3Si — CID 76635178

About 4-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-fluoro-N-methoxy-N-methylpent-2-enamide

4-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-fluoro-N-methoxy-N-methylpent-2-enamide (PubChem CID 76635178) has the molecular formula C23H42FNO3Si and a molecular weight of 427.68 g/mol. Its IUPAC name is 4-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-fluoro-N-methoxy-N-methylpent-2-enamide.

Molecular Properties

• Compound Name: 4-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-fluoro-N-methoxy-N-methylpent-2-enamide
• PubChem CID: 76635178
• Molecular Formula: C23H42FNO3Si
• Molecular Weight: 427.68 g/mol
• Exact Mass: 427.29
• IUPAC Name: 4-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-fluoro-N-methoxy-N-methylpent-2-enamide
• SMILES: CON(C)C(=O)C=CC(C)(F)C1CCC2C(O[Si](C)(C)C(C)(C)C)CCCC21C
• InChI: InChI=1S/C23H42FNO3Si/c1-21(2,3)29(8,9)28-18-11-10-15-22(4)17(18)12-13-19(22)23(5,24)16-14-20(26)25(6)27-7/h14,16-19H,10-13,15H2,1-9H3
• InChIKey: LGTJTSUDLYGQRS-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.68
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-fluoro-N-methoxy-N-methylpent-2-enamide?

The IUPAC name of 4-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-fluoro-N-methoxy-N-methylpent-2-enamide (CID 76635178) is 4-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-fluoro-N-methoxy-N-methylpent-2-enamide.

What is the SMILES notation for 4-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-fluoro-N-methoxy-N-methylpent-2-enamide?

The canonical SMILES for 4-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-fluoro-N-methoxy-N-methylpent-2-enamide is CON(C)C(=O)C=CC(C)(F)C1CCC2C(O[Si](C)(C)C(C)(C)C)CCCC21C.

What is the InChIKey of 4-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-fluoro-N-methoxy-N-methylpent-2-enamide?

The InChIKey is LGTJTSUDLYGQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42FNO3Si/c1-21(2,3)29(8,9)28-18-11-10-15-22(4)17(18)12-13-19(22)23(5,24)16-14-20(26)25(6)27-7/h14,16-19H,10-13,15H2,1-9H3.

What are the key properties of 4-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-fluoro-N-methoxy-N-methylpent-2-enamide?

4-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-fluoro-N-methoxy-N-methylpent-2-enamide has a molecular weight of 427.68 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-fluoro-N-methoxy-N-methylpent-2-enamide is sourced from PubChem (CID 76635178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).