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

C22H21F4NO3 — CID 66857713

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

(6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-oxazinan-2-one (PubChem CID 66857713) has the molecular formula C22H21F4NO3 and a molecular weight of 423.41 g/mol. Its IUPAC name is (6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: (6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-oxazinan-2-one
• PubChem CID: 66857713
• Molecular Formula: C22H21F4NO3
• Molecular Weight: 423.41 g/mol
• Exact Mass: 423.15
• IUPAC Name: (6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-oxazinan-2-one
• SMILES: C=CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(OC(F)(F)F)cc2)C(=O)O1
• InChI: InChI=1S/C22H21F4NO3/c1-3-12-21(17-6-8-18(23)9-7-17)13-14-27(20(28)30-21)15(2)16-4-10-19(11-5-16)29-22(24,25)26/h3-11,15H,1,12-14H2,2H3/t15-,21+/m0/s1
• InChIKey: CPLRAYMPDNEKIE-YCRPNKLZSA-N
• XLogP: 6.10
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.41
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-oxazinan-2-one?

The IUPAC name of (6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-oxazinan-2-one (CID 66857713) is (6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-oxazinan-2-one.

What is the SMILES notation for (6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-oxazinan-2-one?

The canonical SMILES for (6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-oxazinan-2-one is C=CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(OC(F)(F)F)cc2)C(=O)O1.

What is the InChIKey of (6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-oxazinan-2-one?

The InChIKey is CPLRAYMPDNEKIE-YCRPNKLZSA-N. The full InChI is InChI=1S/C22H21F4NO3/c1-3-12-21(17-6-8-18(23)9-7-17)13-14-27(20(28)30-21)15(2)16-4-10-19(11-5-16)29-22(24,25)26/h3-11,15H,1,12-14H2,2H3/t15-,21+/m0/s1.

What are the key properties of (6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-oxazinan-2-one?

(6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-oxazinan-2-one has a molecular weight of 423.41 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 66857713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).