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

C23H27ClFNO3 — CID 66856705

IUPAC3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxy-3-methylbutyl)-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(Cl)cc1)N1CCC(CCC(C)(C)O)(c2ccc(F)cc2)OC1=O
InChIInChI=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
InChIKeyDWQTYHNVKZZARS-GZWBLTSWSA-N
MW419.92 g/mol
LogP5.83
Rot. Bonds6

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 Name3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxy-3-methylbutyl)-1,3-oxazinan-2-one
PubChem CID66856705
Molecular FormulaC23H27ClFNO3
Molecular Weight419.92 g/mol
Exact Mass419.17
IUPAC Name3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxy-3-methylbutyl)-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(Cl)cc1)N1CCC(CCC(C)(C)O)(c2ccc(F)cc2)OC1=O
InChIInChI=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
InChIKeyDWQTYHNVKZZARS-GZWBLTSWSA-N
XLogP5.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.92
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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).