[[1-(4-bromo-2-fluorophenyl)-2-fluoro-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-tert-butyl-oxidosulfanium

C22H26BrF2N3O6S — CID 175209176

About [[1-(4-bromo-2-fluorophenyl)-2-fluoro-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-tert-butyl-oxidosulfanium

[[1-(4-bromo-2-fluorophenyl)-2-fluoro-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-tert-butyl-oxidosulfanium (PubChem CID 175209176) has the molecular formula C22H26BrF2N3O6S and a molecular weight of 578.43 g/mol. Its IUPAC name is [[1-(4-bromo-2-fluorophenyl)-2-fluoro-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

• Compound Name: [[1-(4-bromo-2-fluorophenyl)-2-fluoro-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-tert-butyl-oxidosulfanium
• PubChem CID: 175209176
• Molecular Formula: C22H26BrF2N3O6S
• Molecular Weight: 578.43 g/mol
• Exact Mass: 577.07
• IUPAC Name: [[1-(4-bromo-2-fluorophenyl)-2-fluoro-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-tert-butyl-oxidosulfanium
• SMILES: CC(C)(C)[S+]([O-])NC(c1ccc(Br)cc1F)C(F)C(=O)C1C(=O)NC(=O)N(C2CCOCC2)C1=O
• InChI: InChI=1S/C22H26BrF2N3O6S/c1-22(2,3)35(33)27-17(13-5-4-11(23)10-14(13)24)16(25)18(29)15-19(30)26-21(32)28(20(15)31)12-6-8-34-9-7-12/h4-5,10,12,15-17,27H,6-9H2,1-3H3,(H,26,30,32)
• InChIKey: QVTWVOUNPQJCOZ-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 127.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.43
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[1-(4-bromo-2-fluorophenyl)-2-fluoro-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-tert-butyl-oxidosulfanium?

The IUPAC name of [[1-(4-bromo-2-fluorophenyl)-2-fluoro-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-tert-butyl-oxidosulfanium (CID 175209176) is [[1-(4-bromo-2-fluorophenyl)-2-fluoro-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-tert-butyl-oxidosulfanium.

What is the SMILES notation for [[1-(4-bromo-2-fluorophenyl)-2-fluoro-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-tert-butyl-oxidosulfanium?

The canonical SMILES for [[1-(4-bromo-2-fluorophenyl)-2-fluoro-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-tert-butyl-oxidosulfanium is CC(C)(C)[S+]([O-])NC(c1ccc(Br)cc1F)C(F)C(=O)C1C(=O)NC(=O)N(C2CCOCC2)C1=O.

What is the InChIKey of [[1-(4-bromo-2-fluorophenyl)-2-fluoro-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-tert-butyl-oxidosulfanium?

The InChIKey is QVTWVOUNPQJCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrF2N3O6S/c1-22(2,3)35(33)27-17(13-5-4-11(23)10-14(13)24)16(25)18(29)15-19(30)26-21(32)28(20(15)31)12-6-8-34-9-7-12/h4-5,10,12,15-17,27H,6-9H2,1-3H3,(H,26,30,32).

What are the key properties of [[1-(4-bromo-2-fluorophenyl)-2-fluoro-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-tert-butyl-oxidosulfanium?

[[1-(4-bromo-2-fluorophenyl)-2-fluoro-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 578.43 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-(4-bromo-2-fluorophenyl)-2-fluoro-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 175209176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).