6-[[[2-[2-(3-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]-1,3-dioxan-5-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one

C24H25FN4O5S — CID 164616581

About 6-[[[2-[2-(3-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]-1,3-dioxan-5-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one

6-[[[2-[2-(3-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]-1,3-dioxan-5-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one (PubChem CID 164616581) has the molecular formula C24H25FN4O5S and a molecular weight of 500.55 g/mol. Its IUPAC name is 6-[[[2-[2-(3-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]-1,3-dioxan-5-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one.

Molecular Properties

• Compound Name: 6-[[[2-[2-(3-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]-1,3-dioxan-5-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
• PubChem CID: 164616581
• Molecular Formula: C24H25FN4O5S
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.15
• IUPAC Name: 6-[[[2-[2-(3-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]-1,3-dioxan-5-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
• SMILES: COc1ccc2ncc(F)c(C(O)CC3OCC(NCc4ccc5c(n4)NC(=O)CS5)CO3)c2c1
• InChI: InChI=1S/C24H25FN4O5S/c1-32-15-3-4-18-16(6-15)23(17(25)9-27-18)19(30)7-22-33-10-14(11-34-22)26-8-13-2-5-20-24(28-13)29-21(31)12-35-20/h2-6,9,14,19,22,26,30H,7-8,10-12H2,1H3,(H,28,29,31)
• InChIKey: FBPOTAKJJMHABF-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 114.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[[2-[2-(3-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]-1,3-dioxan-5-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?

The IUPAC name of 6-[[[2-[2-(3-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]-1,3-dioxan-5-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one (CID 164616581) is 6-[[[2-[2-(3-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]-1,3-dioxan-5-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one.

What is the SMILES notation for 6-[[[2-[2-(3-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]-1,3-dioxan-5-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?

The canonical SMILES for 6-[[[2-[2-(3-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]-1,3-dioxan-5-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one is COc1ccc2ncc(F)c(C(O)CC3OCC(NCc4ccc5c(n4)NC(=O)CS5)CO3)c2c1.

What is the InChIKey of 6-[[[2-[2-(3-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]-1,3-dioxan-5-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?

The InChIKey is FBPOTAKJJMHABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O5S/c1-32-15-3-4-18-16(6-15)23(17(25)9-27-18)19(30)7-22-33-10-14(11-34-22)26-8-13-2-5-20-24(28-13)29-21(31)12-35-20/h2-6,9,14,19,22,26,30H,7-8,10-12H2,1H3,(H,28,29,31).

What are the key properties of 6-[[[2-[2-(3-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]-1,3-dioxan-5-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?

6-[[[2-[2-(3-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]-1,3-dioxan-5-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one has a molecular weight of 500.55 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[2-[2-(3-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]-1,3-dioxan-5-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one is sourced from PubChem (CID 164616581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).