(6S)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-3-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-1,3-oxazinan-2-one

C21H24FNO3S — CID 58109369

IUPAC(6S)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-3-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-1,3-oxazinan-2-one
SMILESCSc1ccc([C@H](C)N2CC[C@](CCO)(c3ccc(F)cc3)OC2=O)cc1
InChIInChI=1S/C21H24FNO3S/c1-15(16-3-9-19(27-2)10-4-16)23-13-11-21(12-14-24,26-20(23)25)17-5-7-18(22)8-6-17/h3-10,15,24H,11-14H2,1-2H3/t15-,21-/m0/s1
InChIKeyMMGRMLQVOYXLNR-BTYIYWSLSA-N
MW389.49 g/mol
LogP4.73
Rot. Bonds6

About (6S)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-3-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-1,3-oxazinan-2-one

(6S)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-3-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-1,3-oxazinan-2-one (PubChem CID 58109369) has the molecular formula C21H24FNO3S and a molecular weight of 389.49 g/mol. Its IUPAC name is (6S)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-3-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-3-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-1,3-oxazinan-2-one
PubChem CID58109369
Molecular FormulaC21H24FNO3S
Molecular Weight389.49 g/mol
Exact Mass389.15
IUPAC Name(6S)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-3-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-1,3-oxazinan-2-one
SMILESCSc1ccc([C@H](C)N2CC[C@](CCO)(c3ccc(F)cc3)OC2=O)cc1
InChIInChI=1S/C21H24FNO3S/c1-15(16-3-9-19(27-2)10-4-16)23-13-11-21(12-14-24,26-20(23)25)17-5-7-18(22)8-6-17/h3-10,15,24H,11-14H2,1-2H3/t15-,21-/m0/s1
InChIKeyMMGRMLQVOYXLNR-BTYIYWSLSA-N
XLogP4.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-3-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-1,3-oxazinan-2-one?
The IUPAC name of (6S)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-3-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-1,3-oxazinan-2-one (CID 58109369) is (6S)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-3-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-3-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-3-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-1,3-oxazinan-2-one is CSc1ccc([C@H](C)N2CC[C@](CCO)(c3ccc(F)cc3)OC2=O)cc1.
What is the InChIKey of (6S)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-3-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-1,3-oxazinan-2-one?
The InChIKey is MMGRMLQVOYXLNR-BTYIYWSLSA-N. The full InChI is InChI=1S/C21H24FNO3S/c1-15(16-3-9-19(27-2)10-4-16)23-13-11-21(12-14-24,26-20(23)25)17-5-7-18(22)8-6-17/h3-10,15,24H,11-14H2,1-2H3/t15-,21-/m0/s1.
What are the key properties of (6S)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-3-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-1,3-oxazinan-2-one?
(6S)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-3-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-1,3-oxazinan-2-one has a molecular weight of 389.49 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-3-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 58109369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).