6-[[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(2-methoxyquinolin-8-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;dihydrochloride

C25H30Cl2FN5O3S — CID 69058901

About 6-[[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(2-methoxyquinolin-8-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;dihydrochloride

6-[[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(2-methoxyquinolin-8-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;dihydrochloride (PubChem CID 69058901) has the molecular formula C25H30Cl2FN5O3S and a molecular weight of 570.52 g/mol. Its IUPAC name is 6-[[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(2-methoxyquinolin-8-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;dihydrochloride.

Molecular Properties

• Compound Name: 6-[[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(2-methoxyquinolin-8-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;dihydrochloride
• PubChem CID: 69058901
• Molecular Formula: C25H30Cl2FN5O3S
• Molecular Weight: 570.52 g/mol
• Exact Mass: 569.14
• IUPAC Name: 6-[[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(2-methoxyquinolin-8-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;dihydrochloride
• SMILES: COc1ccc2cccc([C@@H](O)CN3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)[C@H](F)C3)c2n1.Cl.Cl
• InChI: InChI=1S/C25H28FN5O3S.2ClH/c1-34-23-8-5-15-3-2-4-17(24(15)30-23)20(32)13-31-10-9-19(18(26)12-31)27-11-16-6-7-21-25(28-16)29-22(33)14-35-21;;/h2-8,18-20,27,32H,9-14H2,1H3,(H,28,29,33);2*1H/t18-,19+,20+;;/m1../s1
• InChIKey: CYJYJHVTHNVJJO-SPUMIKHOSA-N
• XLogP: 3.76
• TPSA: 99.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.52
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(2-methoxyquinolin-8-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;dihydrochloride?

The IUPAC name of 6-[[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(2-methoxyquinolin-8-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;dihydrochloride (CID 69058901) is 6-[[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(2-methoxyquinolin-8-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;dihydrochloride.

What is the SMILES notation for 6-[[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(2-methoxyquinolin-8-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;dihydrochloride?

The canonical SMILES for 6-[[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(2-methoxyquinolin-8-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;dihydrochloride is COc1ccc2cccc([C@@H](O)CN3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)[C@H](F)C3)c2n1.Cl.Cl.

What is the InChIKey of 6-[[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(2-methoxyquinolin-8-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;dihydrochloride?

The InChIKey is CYJYJHVTHNVJJO-SPUMIKHOSA-N. The full InChI is InChI=1S/C25H28FN5O3S.2ClH/c1-34-23-8-5-15-3-2-4-17(24(15)30-23)20(32)13-31-10-9-19(18(26)12-31)27-11-16-6-7-21-25(28-16)29-22(33)14-35-21;;/h2-8,18-20,27,32H,9-14H2,1H3,(H,28,29,33);2*1H/t18-,19+,20+;;/m1../s1.

What are the key properties of 6-[[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(2-methoxyquinolin-8-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;dihydrochloride?

6-[[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(2-methoxyquinolin-8-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;dihydrochloride has a molecular weight of 570.52 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(2-methoxyquinolin-8-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;dihydrochloride is sourced from PubChem (CID 69058901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).