3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one

C25H24FNO2S — CID 58109578

IUPAC3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one
SMILESC=CCC1(c2cccs2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3)cc2)C(=O)O1
InChIInChI=1S/C25H24FNO2S/c1-3-14-25(23-5-4-17-30-23)15-16-27(24(28)29-25)18(2)19-6-8-20(9-7-19)21-10-12-22(26)13-11-21/h3-13,17-18H,1,14-16H2,2H3/t18-,25?/m0/s1
InChIKeyGJUUUICEUNCMCS-CPFIQGLUSA-N
MW421.54 g/mol
LogP6.93
Rot. Bonds6

About 3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one

3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one (PubChem CID 58109578) has the molecular formula C25H24FNO2S and a molecular weight of 421.54 g/mol. Its IUPAC name is 3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one
PubChem CID58109578
Molecular FormulaC25H24FNO2S
Molecular Weight421.54 g/mol
Exact Mass421.15
IUPAC Name3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one
SMILESC=CCC1(c2cccs2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3)cc2)C(=O)O1
InChIInChI=1S/C25H24FNO2S/c1-3-14-25(23-5-4-17-30-23)15-16-27(24(28)29-25)18(2)19-6-8-20(9-7-19)21-10-12-22(26)13-11-21/h3-13,17-18H,1,14-16H2,2H3/t18-,25?/m0/s1
InChIKeyGJUUUICEUNCMCS-CPFIQGLUSA-N
XLogP6.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one?
The IUPAC name of 3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one (CID 58109578) is 3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one?
The canonical SMILES for 3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one is C=CCC1(c2cccs2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3)cc2)C(=O)O1.
What is the InChIKey of 3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one?
The InChIKey is GJUUUICEUNCMCS-CPFIQGLUSA-N. The full InChI is InChI=1S/C25H24FNO2S/c1-3-14-25(23-5-4-17-30-23)15-16-27(24(28)29-25)18(2)19-6-8-20(9-7-19)21-10-12-22(26)13-11-21/h3-13,17-18H,1,14-16H2,2H3/t18-,25?/m0/s1.
What are the key properties of 3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one?
3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one has a molecular weight of 421.54 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one is sourced from PubChem (CID 58109578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).