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

C26H26N2O2 — CID 67019714

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

6-phenyl-6-prop-2-enyl-3-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one (PubChem CID 67019714) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 6-phenyl-6-prop-2-enyl-3-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: 6-phenyl-6-prop-2-enyl-3-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one
• PubChem CID: 67019714
• Molecular Formula: C26H26N2O2
• Molecular Weight: 398.51 g/mol
• Exact Mass: 398.20
• IUPAC Name: 6-phenyl-6-prop-2-enyl-3-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one
• SMILES: C=CCC1(c2ccccc2)CCN([C@@H](C)c2ccc(-c3ccncc3)cc2)C(=O)O1
• InChI: InChI=1S/C26H26N2O2/c1-3-15-26(24-7-5-4-6-8-24)16-19-28(25(29)30-26)20(2)21-9-11-22(12-10-21)23-13-17-27-18-14-23/h3-14,17-18,20H,1,15-16,19H2,2H3/t20-,26?/m0/s1
• InChIKey: VVXOGRHOTRMVOO-DQUNLGLBSA-N
• XLogP: 6.12
• TPSA: 42.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.51
LogP ≤ 5	6.12
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 6-phenyl-6-prop-2-enyl-3-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one?

The IUPAC name of 6-phenyl-6-prop-2-enyl-3-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one (CID 67019714) is 6-phenyl-6-prop-2-enyl-3-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one.

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

The canonical SMILES for 6-phenyl-6-prop-2-enyl-3-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one is C=CCC1(c2ccccc2)CCN([C@@H](C)c2ccc(-c3ccncc3)cc2)C(=O)O1.

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

The InChIKey is VVXOGRHOTRMVOO-DQUNLGLBSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-3-15-26(24-7-5-4-6-8-24)16-19-28(25(29)30-26)20(2)21-9-11-22(12-10-21)23-13-17-27-18-14-23/h3-14,17-18,20H,1,15-16,19H2,2H3/t20-,26?/m0/s1.

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

6-phenyl-6-prop-2-enyl-3-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one has a molecular weight of 398.51 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-phenyl-6-prop-2-enyl-3-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 67019714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).