3-[1-(5-bromo-2-pyridinyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one;(2,4-difluorophenyl)boronic acid;3-[1-[5-(2,4-difluorophenyl)-2-pyridinyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one

C52H48BBrF6N4O6 — CID 157273502

About 3-[1-(5-bromo-2-pyridinyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one;(2,4-difluorophenyl)boronic acid;3-[1-[5-(2,4-difluorophenyl)-2-pyridinyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one

3-[1-(5-bromo-2-pyridinyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one;(2,4-difluorophenyl)boronic acid;3-[1-[5-(2,4-difluorophenyl)-2-pyridinyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one (PubChem CID 157273502) has the molecular formula C52H48BBrF6N4O6 and a molecular weight of 1029.68 g/mol. Its IUPAC name is 3-[1-(5-bromo-2-pyridinyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one;(2,4-difluorophenyl)boronic acid;3-[1-[5-(2,4-difluorophenyl)-2-pyridinyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: 3-[1-(5-bromo-2-pyridinyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one;(2,4-difluorophenyl)boronic acid;3-[1-[5-(2,4-difluorophenyl)-2-pyridinyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
• PubChem CID: 157273502
• Molecular Formula: C52H48BBrF6N4O6
• Molecular Weight: 1029.68 g/mol
• Exact Mass: 1028.28
• IUPAC Name: 3-[1-(5-bromo-2-pyridinyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one;(2,4-difluorophenyl)boronic acid;3-[1-[5-(2,4-difluorophenyl)-2-pyridinyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
• SMILES: C=CCC1(c2ccc(F)cc2)CCN(C(C)c2ccc(-c3ccc(F)cc3F)cn2)C(=O)O1.C=CCC1(c2ccc(F)cc2)CCN(C(C)c2ccc(Br)cn2)C(=O)O1.OB(O)c1ccc(F)cc1F
• InChI: InChI=1S/C26H23F3N2O2.C20H20BrFN2O2.C6H5BF2O2/c1-3-12-26(19-5-7-20(27)8-6-19)13-14-31(25(32)33-26)17(2)24-11-4-18(16-30-24)22-10-9-21(28)15-23(22)29;1-3-10-20(15-4-7-17(22)8-5-15)11-12-24(19(25)26-20)14(2)18-9-6-16(21)13-23-18;8-4-1-2-5(7(10)11)6(9)3-4/h3-11,15-17H,1,12-14H2,2H3;3-9,13-14H,1,10-12H2,2H3;1-3,10-11H
• InChIKey: AYUWJBUFOUZIKZ-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 125.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.68
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-bromo-2-pyridinyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one;(2,4-difluorophenyl)boronic acid;3-[1-[5-(2,4-difluorophenyl)-2-pyridinyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?

The IUPAC name of 3-[1-(5-bromo-2-pyridinyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one;(2,4-difluorophenyl)boronic acid;3-[1-[5-(2,4-difluorophenyl)-2-pyridinyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one (CID 157273502) is 3-[1-(5-bromo-2-pyridinyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one;(2,4-difluorophenyl)boronic acid;3-[1-[5-(2,4-difluorophenyl)-2-pyridinyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one.

What is the SMILES notation for 3-[1-(5-bromo-2-pyridinyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one;(2,4-difluorophenyl)boronic acid;3-[1-[5-(2,4-difluorophenyl)-2-pyridinyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?

The canonical SMILES for 3-[1-(5-bromo-2-pyridinyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one;(2,4-difluorophenyl)boronic acid;3-[1-[5-(2,4-difluorophenyl)-2-pyridinyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one is C=CCC1(c2ccc(F)cc2)CCN(C(C)c2ccc(-c3ccc(F)cc3F)cn2)C(=O)O1.C=CCC1(c2ccc(F)cc2)CCN(C(C)c2ccc(Br)cn2)C(=O)O1.OB(O)c1ccc(F)cc1F.

What is the InChIKey of 3-[1-(5-bromo-2-pyridinyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one;(2,4-difluorophenyl)boronic acid;3-[1-[5-(2,4-difluorophenyl)-2-pyridinyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?

The InChIKey is AYUWJBUFOUZIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O2.C20H20BrFN2O2.C6H5BF2O2/c1-3-12-26(19-5-7-20(27)8-6-19)13-14-31(25(32)33-26)17(2)24-11-4-18(16-30-24)22-10-9-21(28)15-23(22)29;1-3-10-20(15-4-7-17(22)8-5-15)11-12-24(19(25)26-20)14(2)18-9-6-16(21)13-23-18;8-4-1-2-5(7(10)11)6(9)3-4/h3-11,15-17H,1,12-14H2,2H3;3-9,13-14H,1,10-12H2,2H3;1-3,10-11H.

What are the key properties of 3-[1-(5-bromo-2-pyridinyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one;(2,4-difluorophenyl)boronic acid;3-[1-[5-(2,4-difluorophenyl)-2-pyridinyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?

3-[1-(5-bromo-2-pyridinyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one;(2,4-difluorophenyl)boronic acid;3-[1-[5-(2,4-difluorophenyl)-2-pyridinyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one has a molecular weight of 1029.68 g/mol, XLogP of 11.54, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(5-bromo-2-pyridinyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one;(2,4-difluorophenyl)boronic acid;3-[1-[5-(2,4-difluorophenyl)-2-pyridinyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one is sourced from PubChem (CID 157273502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).