8-[(1R)-1-[2-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]anilino]ethyl]-6-fluoro-3-methyl-2-(oxan-4-yl)quinazolin-4-one

C33H47FN4O3Si — CID 170753437

About 8-[(1R)-1-[2-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]anilino]ethyl]-6-fluoro-3-methyl-2-(oxan-4-yl)quinazolin-4-one

8-[(1R)-1-[2-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]anilino]ethyl]-6-fluoro-3-methyl-2-(oxan-4-yl)quinazolin-4-one (PubChem CID 170753437) has the molecular formula C33H47FN4O3Si and a molecular weight of 594.85 g/mol. Its IUPAC name is 8-[(1R)-1-[2-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]anilino]ethyl]-6-fluoro-3-methyl-2-(oxan-4-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 8-[(1R)-1-[2-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]anilino]ethyl]-6-fluoro-3-methyl-2-(oxan-4-yl)quinazolin-4-one
• PubChem CID: 170753437
• Molecular Formula: C33H47FN4O3Si
• Molecular Weight: 594.85 g/mol
• Exact Mass: 594.34
• IUPAC Name: 8-[(1R)-1-[2-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]anilino]ethyl]-6-fluoro-3-methyl-2-(oxan-4-yl)quinazolin-4-one
• SMILES: C[C@@H](Nc1ccccc1N1CCC(O[Si](C)(C)C(C)(C)C)CC1)c1cc(F)cc2c(=O)n(C)c(C3CCOCC3)nc12
• InChI: InChI=1S/C33H47FN4O3Si/c1-22(26-20-24(34)21-27-30(26)36-31(37(5)32(27)39)23-14-18-40-19-15-23)35-28-10-8-9-11-29(28)38-16-12-25(13-17-38)41-42(6,7)33(2,3)4/h8-11,20-23,25,35H,12-19H2,1-7H3/t22-/m1/s1
• InChIKey: QLZULJPLDUKTCG-JOCHJYFZSA-N
• XLogP: 7.13
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.85
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(1R)-1-[2-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]anilino]ethyl]-6-fluoro-3-methyl-2-(oxan-4-yl)quinazolin-4-one?

The IUPAC name of 8-[(1R)-1-[2-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]anilino]ethyl]-6-fluoro-3-methyl-2-(oxan-4-yl)quinazolin-4-one (CID 170753437) is 8-[(1R)-1-[2-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]anilino]ethyl]-6-fluoro-3-methyl-2-(oxan-4-yl)quinazolin-4-one.

What is the SMILES notation for 8-[(1R)-1-[2-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]anilino]ethyl]-6-fluoro-3-methyl-2-(oxan-4-yl)quinazolin-4-one?

The canonical SMILES for 8-[(1R)-1-[2-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]anilino]ethyl]-6-fluoro-3-methyl-2-(oxan-4-yl)quinazolin-4-one is C[C@@H](Nc1ccccc1N1CCC(O[Si](C)(C)C(C)(C)C)CC1)c1cc(F)cc2c(=O)n(C)c(C3CCOCC3)nc12.

What is the InChIKey of 8-[(1R)-1-[2-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]anilino]ethyl]-6-fluoro-3-methyl-2-(oxan-4-yl)quinazolin-4-one?

The InChIKey is QLZULJPLDUKTCG-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H47FN4O3Si/c1-22(26-20-24(34)21-27-30(26)36-31(37(5)32(27)39)23-14-18-40-19-15-23)35-28-10-8-9-11-29(28)38-16-12-25(13-17-38)41-42(6,7)33(2,3)4/h8-11,20-23,25,35H,12-19H2,1-7H3/t22-/m1/s1.

What are the key properties of 8-[(1R)-1-[2-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]anilino]ethyl]-6-fluoro-3-methyl-2-(oxan-4-yl)quinazolin-4-one?

8-[(1R)-1-[2-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]anilino]ethyl]-6-fluoro-3-methyl-2-(oxan-4-yl)quinazolin-4-one has a molecular weight of 594.85 g/mol, XLogP of 7.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1R)-1-[2-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]anilino]ethyl]-6-fluoro-3-methyl-2-(oxan-4-yl)quinazolin-4-one is sourced from PubChem (CID 170753437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).