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

C26H25FN2O3 — CID 66601270

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

6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one (PubChem CID 66601270) has the molecular formula C26H25FN2O3 and a molecular weight of 432.50 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: 6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one
• PubChem CID: 66601270
• Molecular Formula: C26H25FN2O3
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.18
• IUPAC Name: 6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one
• SMILES: C=CCC1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(=O)[nH]c3)cc2)C(=O)O1
• InChI: InChI=1S/C26H25FN2O3/c1-3-14-26(22-9-11-23(27)12-10-22)15-16-29(25(31)32-26)18(2)19-4-6-20(7-5-19)21-8-13-24(30)28-17-21/h3-13,17-18H,1,14-16H2,2H3,(H,28,30)/t18-,26?/m0/s1
• InChIKey: MHYHJIXQROQBKJ-MDYZWHIJSA-N
• XLogP: 5.56
• TPSA: 62.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.50
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
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-(4-fluorophenyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one?

The IUPAC name of 6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one (CID 66601270) is 6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one.

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

The canonical SMILES for 6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one is C=CCC1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(=O)[nH]c3)cc2)C(=O)O1.

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

The InChIKey is MHYHJIXQROQBKJ-MDYZWHIJSA-N. The full InChI is InChI=1S/C26H25FN2O3/c1-3-14-26(22-9-11-23(27)12-10-22)15-16-29(25(31)32-26)18(2)19-4-6-20(7-5-19)21-8-13-24(30)28-17-21/h3-13,17-18H,1,14-16H2,2H3,(H,28,30)/t18-,26?/m0/s1.

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

6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one has a molecular weight of 432.50 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one is sourced from PubChem (CID 66601270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).