3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxy-3-methylbutyl)-1,3-oxazinan-2-one

C23H27ClFNO3 — CID 66856705

About 3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxy-3-methylbutyl)-1,3-oxazinan-2-one

3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxy-3-methylbutyl)-1,3-oxazinan-2-one (PubChem CID 66856705) has the molecular formula C23H27ClFNO3 and a molecular weight of 419.92 g/mol. Its IUPAC name is 3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxy-3-methylbutyl)-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: 3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxy-3-methylbutyl)-1,3-oxazinan-2-one
• PubChem CID: 66856705
• Molecular Formula: C23H27ClFNO3
• Molecular Weight: 419.92 g/mol
• Exact Mass: 419.17
• IUPAC Name: 3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxy-3-methylbutyl)-1,3-oxazinan-2-one
• SMILES: C[C@@H](c1ccc(Cl)cc1)N1CCC(CCC(C)(C)O)(c2ccc(F)cc2)OC1=O
• InChI: InChI=1S/C23H27ClFNO3/c1-16(17-4-8-19(24)9-5-17)26-15-14-23(29-21(26)27,13-12-22(2,3)28)18-6-10-20(25)11-7-18/h4-11,16,28H,12-15H2,1-3H3/t16-,23?/m0/s1
• InChIKey: DWQTYHNVKZZARS-GZWBLTSWSA-N
• XLogP: 5.83
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.92
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxy-3-methylbutyl)-1,3-oxazinan-2-one?

The IUPAC name of 3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxy-3-methylbutyl)-1,3-oxazinan-2-one (CID 66856705) is 3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxy-3-methylbutyl)-1,3-oxazinan-2-one.

What is the SMILES notation for 3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxy-3-methylbutyl)-1,3-oxazinan-2-one?

The canonical SMILES for 3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxy-3-methylbutyl)-1,3-oxazinan-2-one is C[C@@H](c1ccc(Cl)cc1)N1CCC(CCC(C)(C)O)(c2ccc(F)cc2)OC1=O.

What is the InChIKey of 3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxy-3-methylbutyl)-1,3-oxazinan-2-one?

The InChIKey is DWQTYHNVKZZARS-GZWBLTSWSA-N. The full InChI is InChI=1S/C23H27ClFNO3/c1-16(17-4-8-19(24)9-5-17)26-15-14-23(29-21(26)27,13-12-22(2,3)28)18-6-10-20(25)11-7-18/h4-11,16,28H,12-15H2,1-3H3/t16-,23?/m0/s1.

What are the key properties of 3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxy-3-methylbutyl)-1,3-oxazinan-2-one?

3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxy-3-methylbutyl)-1,3-oxazinan-2-one has a molecular weight of 419.92 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxy-3-methylbutyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 66856705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).