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

C21H21FNO2+ — CID 58109465

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

(6R)-6-(4-fluorophenyl)-3-[(1S)-1-phenylethyl]-6-prop-2-enyl-1,3-oxazinan-2-one (PubChem CID 58109465) has the molecular formula C21H21FNO2+ and a molecular weight of 338.40 g/mol. Its IUPAC name is (6R)-6-(4-fluorophenyl)-3-[(1S)-1-phenylethyl]-6-prop-2-enyl-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: (6R)-6-(4-fluorophenyl)-3-[(1S)-1-phenylethyl]-6-prop-2-enyl-1,3-oxazinan-2-one
• PubChem CID: 58109465
• Molecular Formula: C21H21FNO2+
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.16
• IUPAC Name: (6R)-6-(4-fluorophenyl)-3-[(1S)-1-phenylethyl]-6-prop-2-enyl-1,3-oxazinan-2-one
• SMILES: [H]/[C+]=C/C[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccccc2)C(=O)O1
• InChI: InChI=1S/C21H21FNO2/c1-3-13-21(18-9-11-19(22)12-10-18)14-15-23(20(24)25-21)16(2)17-7-5-4-6-8-17/h1,3-12,16H,13-15H2,2H3/q+1/t16-,21+/m0/s1
• InChIKey: SBAXWQDCTSAGPC-HRAATJIYSA-N
• XLogP: 5.00
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	338.40
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6R)-6-(4-fluorophenyl)-3-[(1S)-1-phenylethyl]-6-prop-2-enyl-1,3-oxazinan-2-one (CID 58109465) is (6R)-6-(4-fluorophenyl)-3-[(1S)-1-phenylethyl]-6-prop-2-enyl-1,3-oxazinan-2-one.

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

The canonical SMILES for (6R)-6-(4-fluorophenyl)-3-[(1S)-1-phenylethyl]-6-prop-2-enyl-1,3-oxazinan-2-one is [H]/[C+]=C/C[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccccc2)C(=O)O1.

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

The InChIKey is SBAXWQDCTSAGPC-HRAATJIYSA-N. The full InChI is InChI=1S/C21H21FNO2/c1-3-13-21(18-9-11-19(22)12-10-18)14-15-23(20(24)25-21)16(2)17-7-5-4-6-8-17/h1,3-12,16H,13-15H2,2H3/q+1/t16-,21+/m0/s1.

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

(6R)-6-(4-fluorophenyl)-3-[(1S)-1-phenylethyl]-6-prop-2-enyl-1,3-oxazinan-2-one has a molecular weight of 338.40 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-(4-fluorophenyl)-3-[(1S)-1-phenylethyl]-6-prop-2-enyl-1,3-oxazinan-2-one is sourced from PubChem (CID 58109465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).