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

C21H23ClFNO3 — CID 58109162

IUPAC(6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-[(2R)-2-hydroxypropyl]-1,3-oxazinan-2-one
SMILESC[C@@H](O)C[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(Cl)cc2)C(=O)O1
InChIInChI=1S/C21H23ClFNO3/c1-14(25)13-21(17-5-9-19(23)10-6-17)11-12-24(20(26)27-21)15(2)16-3-7-18(22)8-4-16/h3-10,14-15,25H,11-13H2,1-2H3/t14-,15+,21+/m1/s1
InChIKeyQRQGJUAPAUDFAB-WIEQDCTASA-N
MW391.87 g/mol
LogP5.05
Rot. Bonds5

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

(6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-[(2R)-2-hydroxypropyl]-1,3-oxazinan-2-one (PubChem CID 58109162) has the molecular formula C21H23ClFNO3 and a molecular weight of 391.87 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-[(2R)-2-hydroxypropyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-[(2R)-2-hydroxypropyl]-1,3-oxazinan-2-one
PubChem CID58109162
Molecular FormulaC21H23ClFNO3
Molecular Weight391.87 g/mol
Exact Mass391.14
IUPAC Name(6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-[(2R)-2-hydroxypropyl]-1,3-oxazinan-2-one
SMILESC[C@@H](O)C[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(Cl)cc2)C(=O)O1
InChIInChI=1S/C21H23ClFNO3/c1-14(25)13-21(17-5-9-19(23)10-6-17)11-12-24(20(26)27-21)15(2)16-3-7-18(22)8-4-16/h3-10,14-15,25H,11-13H2,1-2H3/t14-,15+,21+/m1/s1
InChIKeyQRQGJUAPAUDFAB-WIEQDCTASA-N
XLogP5.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.87
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-[(2R)-2-hydroxypropyl]-1,3-oxazinan-2-one?
The IUPAC name of (6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-[(2R)-2-hydroxypropyl]-1,3-oxazinan-2-one (CID 58109162) is (6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-[(2R)-2-hydroxypropyl]-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-[(2R)-2-hydroxypropyl]-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-[(2R)-2-hydroxypropyl]-1,3-oxazinan-2-one is C[C@@H](O)C[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(Cl)cc2)C(=O)O1.
What is the InChIKey of (6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-[(2R)-2-hydroxypropyl]-1,3-oxazinan-2-one?
The InChIKey is QRQGJUAPAUDFAB-WIEQDCTASA-N. The full InChI is InChI=1S/C21H23ClFNO3/c1-14(25)13-21(17-5-9-19(23)10-6-17)11-12-24(20(26)27-21)15(2)16-3-7-18(22)8-4-16/h3-10,14-15,25H,11-13H2,1-2H3/t14-,15+,21+/m1/s1.
What are the key properties of (6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-[(2R)-2-hydroxypropyl]-1,3-oxazinan-2-one?
(6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-[(2R)-2-hydroxypropyl]-1,3-oxazinan-2-one has a molecular weight of 391.87 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-[(2R)-2-hydroxypropyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 58109162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).