8-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(6-fluoroquinolin-3-yl)-13-methylidene-2,3,7-triaza-13-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one

C23H20FN6O3S+ — CID 123201165

About 8-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(6-fluoroquinolin-3-yl)-13-methylidene-2,3,7-triaza-13-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one

8-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(6-fluoroquinolin-3-yl)-13-methylidene-2,3,7-triaza-13-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one (PubChem CID 123201165) has the molecular formula C23H20FN6O3S+ and a molecular weight of 479.52 g/mol. Its IUPAC name is 8-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(6-fluoroquinolin-3-yl)-13-methylidene-2,3,7-triaza-13-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one.

Molecular Properties

• Compound Name: 8-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(6-fluoroquinolin-3-yl)-13-methylidene-2,3,7-triaza-13-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one
• PubChem CID: 123201165
• Molecular Formula: C23H20FN6O3S+
• Molecular Weight: 479.52 g/mol
• Exact Mass: 479.13
• IUPAC Name: 8-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(6-fluoroquinolin-3-yl)-13-methylidene-2,3,7-triaza-13-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one
• SMILES: C=[N+]1CCC(=O)c2c(N3CCS(=O)(=O)CC3)nc3c(-c4cnc5ccc(F)cc5c4)cnn3c21
• InChI: InChI=1S/C23H20FN6O3S/c1-28-5-4-19(31)20-22(29-6-8-34(32,33)9-7-29)27-21-17(13-26-30(21)23(20)28)15-10-14-11-16(24)2-3-18(14)25-12-15/h2-3,10-13H,1,4-9H2/q+1
• InChIKey: WKCHCBMGBMDNGM-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 100.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.52
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(6-fluoroquinolin-3-yl)-13-methylidene-2,3,7-triaza-13-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one?

The IUPAC name of 8-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(6-fluoroquinolin-3-yl)-13-methylidene-2,3,7-triaza-13-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one (CID 123201165) is 8-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(6-fluoroquinolin-3-yl)-13-methylidene-2,3,7-triaza-13-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one.

What is the SMILES notation for 8-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(6-fluoroquinolin-3-yl)-13-methylidene-2,3,7-triaza-13-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one?

The canonical SMILES for 8-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(6-fluoroquinolin-3-yl)-13-methylidene-2,3,7-triaza-13-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one is C=[N+]1CCC(=O)c2c(N3CCS(=O)(=O)CC3)nc3c(-c4cnc5ccc(F)cc5c4)cnn3c21.

What is the InChIKey of 8-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(6-fluoroquinolin-3-yl)-13-methylidene-2,3,7-triaza-13-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one?

The InChIKey is WKCHCBMGBMDNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN6O3S/c1-28-5-4-19(31)20-22(29-6-8-34(32,33)9-7-29)27-21-17(13-26-30(21)23(20)28)15-10-14-11-16(24)2-3-18(14)25-12-15/h2-3,10-13H,1,4-9H2/q+1.

What are the key properties of 8-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(6-fluoroquinolin-3-yl)-13-methylidene-2,3,7-triaza-13-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one?

8-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(6-fluoroquinolin-3-yl)-13-methylidene-2,3,7-triaza-13-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one has a molecular weight of 479.52 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(6-fluoroquinolin-3-yl)-13-methylidene-2,3,7-triaza-13-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one is sourced from PubChem (CID 123201165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).