7-fluoro-6-[[[(3S,4R)-3-fluoro-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one

C25H27F2N5O3S — CID 68568040

About 7-fluoro-6-[[[(3S,4R)-3-fluoro-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one

7-fluoro-6-[[[(3S,4R)-3-fluoro-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one (PubChem CID 68568040) has the molecular formula C25H27F2N5O3S and a molecular weight of 515.59 g/mol. Its IUPAC name is 7-fluoro-6-[[[(3S,4R)-3-fluoro-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one.

Molecular Properties

• Compound Name: 7-fluoro-6-[[[(3S,4R)-3-fluoro-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
• PubChem CID: 68568040
• Molecular Formula: C25H27F2N5O3S
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.18
• IUPAC Name: 7-fluoro-6-[[[(3S,4R)-3-fluoro-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
• SMILES: COc1ccc2nccc(C(O)CN3CC[C@@H](NCc4nc5c(cc4F)SCC(=O)N5)[C@@H](F)C3)c2c1
• InChI: InChI=1S/C25H27F2N5O3S/c1-35-14-2-3-19-16(8-14)15(4-6-28-19)22(33)12-32-7-5-20(18(27)11-32)29-10-21-17(26)9-23-25(30-21)31-24(34)13-36-23/h2-4,6,8-9,18,20,22,29,33H,5,7,10-13H2,1H3,(H,30,31,34)/t18-,20+,22?/m0/s1
• InChIKey: VAJYNKKDUHJUSD-RUYIAYPLSA-N
• XLogP: 3.06
• TPSA: 99.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[[[(3S,4R)-3-fluoro-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?

The IUPAC name of 7-fluoro-6-[[[(3S,4R)-3-fluoro-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one (CID 68568040) is 7-fluoro-6-[[[(3S,4R)-3-fluoro-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one.

What is the SMILES notation for 7-fluoro-6-[[[(3S,4R)-3-fluoro-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?

The canonical SMILES for 7-fluoro-6-[[[(3S,4R)-3-fluoro-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one is COc1ccc2nccc(C(O)CN3CC[C@@H](NCc4nc5c(cc4F)SCC(=O)N5)[C@@H](F)C3)c2c1.

What is the InChIKey of 7-fluoro-6-[[[(3S,4R)-3-fluoro-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?

The InChIKey is VAJYNKKDUHJUSD-RUYIAYPLSA-N. The full InChI is InChI=1S/C25H27F2N5O3S/c1-35-14-2-3-19-16(8-14)15(4-6-28-19)22(33)12-32-7-5-20(18(27)11-32)29-10-21-17(26)9-23-25(30-21)31-24(34)13-36-23/h2-4,6,8-9,18,20,22,29,33H,5,7,10-13H2,1H3,(H,30,31,34)/t18-,20+,22?/m0/s1.

What are the key properties of 7-fluoro-6-[[[(3S,4R)-3-fluoro-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?

7-fluoro-6-[[[(3S,4R)-3-fluoro-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one has a molecular weight of 515.59 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-6-[[[(3S,4R)-3-fluoro-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one is sourced from PubChem (CID 68568040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).