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

C27H26FNO2 — CID 53473031

IUPAC3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-phenyl-6-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CCC1(c2ccccc2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3)cc2)C(=O)O1
InChIInChI=1S/C27H26FNO2/c1-3-17-27(24-7-5-4-6-8-24)18-19-29(26(30)31-27)20(2)21-9-11-22(12-10-21)23-13-15-25(28)16-14-23/h3-16,20H,1,17-19H2,2H3/t20-,27?/m0/s1
InChIKeyMRNGWBWBGSFNAQ-SVQMELKDSA-N
MW415.51 g/mol
LogP6.87
Rot. Bonds6

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

3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-phenyl-6-prop-2-enyl-1,3-oxazinan-2-one (PubChem CID 53473031) has the molecular formula C27H26FNO2 and a molecular weight of 415.51 g/mol. Its IUPAC name is 3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-phenyl-6-prop-2-enyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-phenyl-6-prop-2-enyl-1,3-oxazinan-2-one
PubChem CID53473031
Molecular FormulaC27H26FNO2
Molecular Weight415.51 g/mol
Exact Mass415.19
IUPAC Name3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-phenyl-6-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CCC1(c2ccccc2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3)cc2)C(=O)O1
InChIInChI=1S/C27H26FNO2/c1-3-17-27(24-7-5-4-6-8-24)18-19-29(26(30)31-27)20(2)21-9-11-22(12-10-21)23-13-15-25(28)16-14-23/h3-16,20H,1,17-19H2,2H3/t20-,27?/m0/s1
InChIKeyMRNGWBWBGSFNAQ-SVQMELKDSA-N
XLogP6.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-phenyl-6-prop-2-enyl-1,3-oxazinan-2-one?
The IUPAC name of 3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-phenyl-6-prop-2-enyl-1,3-oxazinan-2-one (CID 53473031) is 3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-phenyl-6-prop-2-enyl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-phenyl-6-prop-2-enyl-1,3-oxazinan-2-one?
The canonical SMILES for 3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-phenyl-6-prop-2-enyl-1,3-oxazinan-2-one is C=CCC1(c2ccccc2)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-phenyl-6-prop-2-enyl-1,3-oxazinan-2-one?
The InChIKey is MRNGWBWBGSFNAQ-SVQMELKDSA-N. The full InChI is InChI=1S/C27H26FNO2/c1-3-17-27(24-7-5-4-6-8-24)18-19-29(26(30)31-27)20(2)21-9-11-22(12-10-21)23-13-15-25(28)16-14-23/h3-16,20H,1,17-19H2,2H3/t20-,27?/m0/s1.
What are the key properties of 3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-phenyl-6-prop-2-enyl-1,3-oxazinan-2-one?
3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-phenyl-6-prop-2-enyl-1,3-oxazinan-2-one has a molecular weight of 415.51 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-phenyl-6-prop-2-enyl-1,3-oxazinan-2-one is sourced from PubChem (CID 53473031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).