5-[(1R)-2-[[tert-butyl(dimethyl)silyl]-[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one

C38H50F2N2O4Si — CID 89482842

About 5-[(1R)-2-[[tert-butyl(dimethyl)silyl]-[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one

5-[(1R)-2-[[tert-butyl(dimethyl)silyl]-[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one (PubChem CID 89482842) has the molecular formula C38H50F2N2O4Si and a molecular weight of 664.91 g/mol. Its IUPAC name is 5-[(1R)-2-[[tert-butyl(dimethyl)silyl]-[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 5-[(1R)-2-[[tert-butyl(dimethyl)silyl]-[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
• PubChem CID: 89482842
• Molecular Formula: C38H50F2N2O4Si
• Molecular Weight: 664.91 g/mol
• Exact Mass: 664.35
• IUPAC Name: 5-[(1R)-2-[[tert-butyl(dimethyl)silyl]-[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
• SMILES: CC(C)(C)[Si](C)(C)N(CCCCCCOCC(F)(F)c1ccccc1)C[C@H](O)c1ccc(OCc2ccccc2)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C38H50F2N2O4Si/c1-37(2,3)47(4,5)42(24-14-6-7-15-25-45-28-38(39,40)30-18-12-9-13-19-30)26-33(43)31-20-22-34(36-32(31)21-23-35(44)41-36)46-27-29-16-10-8-11-17-29/h8-13,16-23,33,43H,6-7,14-15,24-28H2,1-5H3,(H,41,44)/t33-/m0/s1
• InChIKey: ZWWZPMRSNHGFAC-XIFFEERXSA-N
• XLogP: 8.82
• TPSA: 74.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.91
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[[tert-butyl(dimethyl)silyl]-[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?

The IUPAC name of 5-[(1R)-2-[[tert-butyl(dimethyl)silyl]-[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one (CID 89482842) is 5-[(1R)-2-[[tert-butyl(dimethyl)silyl]-[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one.

What is the SMILES notation for 5-[(1R)-2-[[tert-butyl(dimethyl)silyl]-[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?

The canonical SMILES for 5-[(1R)-2-[[tert-butyl(dimethyl)silyl]-[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one is CC(C)(C)[Si](C)(C)N(CCCCCCOCC(F)(F)c1ccccc1)C[C@H](O)c1ccc(OCc2ccccc2)c2[nH]c(=O)ccc12.

What is the InChIKey of 5-[(1R)-2-[[tert-butyl(dimethyl)silyl]-[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?

The InChIKey is ZWWZPMRSNHGFAC-XIFFEERXSA-N. The full InChI is InChI=1S/C38H50F2N2O4Si/c1-37(2,3)47(4,5)42(24-14-6-7-15-25-45-28-38(39,40)30-18-12-9-13-19-30)26-33(43)31-20-22-34(36-32(31)21-23-35(44)41-36)46-27-29-16-10-8-11-17-29/h8-13,16-23,33,43H,6-7,14-15,24-28H2,1-5H3,(H,41,44)/t33-/m0/s1.

What are the key properties of 5-[(1R)-2-[[tert-butyl(dimethyl)silyl]-[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?

5-[(1R)-2-[[tert-butyl(dimethyl)silyl]-[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one has a molecular weight of 664.91 g/mol, XLogP of 8.82, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-2-[[tert-butyl(dimethyl)silyl]-[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one is sourced from PubChem (CID 89482842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).