1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide

C16H17BrFN5O6S — CID 139531183

About 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide

1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide (PubChem CID 139531183) has the molecular formula C16H17BrFN5O6S and a molecular weight of 506.31 g/mol. Its IUPAC name is 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide.

Molecular Properties

• Compound Name: 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide
• PubChem CID: 139531183
• Molecular Formula: C16H17BrFN5O6S
• Molecular Weight: 506.31 g/mol
• Exact Mass: 505.01
• IUPAC Name: 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide
• SMILES: COc1nc(Br)c(F)cc1N1C(=O)COC2CN(S(=O)(=O)Nc3ccon3)CCC21
• InChI: InChI=1S/C16H17BrFN5O6S/c1-27-16-11(6-9(18)15(17)19-16)23-10-2-4-22(7-12(10)28-8-14(23)24)30(25,26)21-13-3-5-29-20-13/h3,5-6,10,12H,2,4,7-8H2,1H3,(H,20,21)
• InChIKey: FXPWTXZHNCGMAK-UHFFFAOYSA-N
• XLogP: 1.14
• TPSA: 127.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.31
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide?

The IUPAC name of 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide (CID 139531183) is 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide.

What is the SMILES notation for 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide?

The canonical SMILES for 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide is COc1nc(Br)c(F)cc1N1C(=O)COC2CN(S(=O)(=O)Nc3ccon3)CCC21.

What is the InChIKey of 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide?

The InChIKey is FXPWTXZHNCGMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN5O6S/c1-27-16-11(6-9(18)15(17)19-16)23-10-2-4-22(7-12(10)28-8-14(23)24)30(25,26)21-13-3-5-29-20-13/h3,5-6,10,12H,2,4,7-8H2,1H3,(H,20,21).

What are the key properties of 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide?

1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide has a molecular weight of 506.31 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide is sourced from PubChem (CID 139531183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).