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

C25H28FN5O3S — CID 10152299

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

7-[[[(3R,4R)-3-fluoro-1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one (PubChem CID 10152299) has the molecular formula C25H28FN5O3S and a molecular weight of 497.60 g/mol. Its IUPAC name is 7-[[[(3R,4R)-3-fluoro-1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one.

Molecular Properties

• Compound Name: 7-[[[(3R,4R)-3-fluoro-1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one
• PubChem CID: 10152299
• Molecular Formula: C25H28FN5O3S
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.19
• IUPAC Name: 7-[[[(3R,4R)-3-fluoro-1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one
• SMILES: COc1ccc2nccc([C@@H](O)CN3CC[C@@H](NCc4cnc5c(c4)NC(=O)CS5)[C@H](F)C3)c2c1
• InChI: InChI=1S/C25H28FN5O3S/c1-34-16-2-3-20-18(9-16)17(4-6-27-20)23(32)13-31-7-5-21(19(26)12-31)28-10-15-8-22-25(29-11-15)35-14-24(33)30-22/h2-4,6,8-9,11,19,21,23,28,32H,5,7,10,12-14H2,1H3,(H,30,33)/t19-,21-,23+/m1/s1
• InChIKey: APOCZZJMKPPBAE-LSWJPFSZSA-N
• XLogP: 2.92
• TPSA: 99.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-[[[(3R,4R)-3-fluoro-1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one (CID 10152299) is 7-[[[(3R,4R)-3-fluoro-1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one.

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

The canonical SMILES for 7-[[[(3R,4R)-3-fluoro-1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one is COc1ccc2nccc([C@@H](O)CN3CC[C@@H](NCc4cnc5c(c4)NC(=O)CS5)[C@H](F)C3)c2c1.

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

The InChIKey is APOCZZJMKPPBAE-LSWJPFSZSA-N. The full InChI is InChI=1S/C25H28FN5O3S/c1-34-16-2-3-20-18(9-16)17(4-6-27-20)23(32)13-31-7-5-21(19(26)12-31)28-10-15-8-22-25(29-11-15)35-14-24(33)30-22/h2-4,6,8-9,11,19,21,23,28,32H,5,7,10,12-14H2,1H3,(H,30,33)/t19-,21-,23+/m1/s1.

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

7-[[[(3R,4R)-3-fluoro-1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one has a molecular weight of 497.60 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[[(3R,4R)-3-fluoro-1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one is sourced from PubChem (CID 10152299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).