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

C25H28ClF2N5O3S — CID 44536526

IUPAC7-fluoro-6-[[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride
SMILESCOc1ccc2nccc([C@@H](O)CN3CC[C@H](NCc4nc5c(cc4F)SCC(=O)N5)[C@H](F)C3)c2c1.Cl
InChIInChI=1S/C25H27F2N5O3S.ClH/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);1H/t18-,20+,22+;/m1./s1
InChIKeyKMBSGAFWDZQBFY-YAYKNFPESA-N
MW552.05 g/mol
LogP3.48
Rot. Bonds7

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

7-fluoro-6-[[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride (PubChem CID 44536526) has the molecular formula C25H28ClF2N5O3S and a molecular weight of 552.05 g/mol. Its IUPAC name is 7-fluoro-6-[[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride.

Molecular Properties

Compound Name7-fluoro-6-[[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride
PubChem CID44536526
Molecular FormulaC25H28ClF2N5O3S
Molecular Weight552.05 g/mol
Exact Mass551.16
IUPAC Name7-fluoro-6-[[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride
SMILESCOc1ccc2nccc([C@@H](O)CN3CC[C@H](NCc4nc5c(cc4F)SCC(=O)N5)[C@H](F)C3)c2c1.Cl
InChIInChI=1S/C25H27F2N5O3S.ClH/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);1H/t18-,20+,22+;/m1./s1
InChIKeyKMBSGAFWDZQBFY-YAYKNFPESA-N
XLogP3.48
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.05
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride?
The IUPAC name of 7-fluoro-6-[[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride (CID 44536526) is 7-fluoro-6-[[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride.
What is the SMILES notation for 7-fluoro-6-[[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride?
The canonical SMILES for 7-fluoro-6-[[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride is COc1ccc2nccc([C@@H](O)CN3CC[C@H](NCc4nc5c(cc4F)SCC(=O)N5)[C@H](F)C3)c2c1.Cl.
What is the InChIKey of 7-fluoro-6-[[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride?
The InChIKey is KMBSGAFWDZQBFY-YAYKNFPESA-N. The full InChI is InChI=1S/C25H27F2N5O3S.ClH/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);1H/t18-,20+,22+;/m1./s1.
What are the key properties of 7-fluoro-6-[[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride?
7-fluoro-6-[[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride has a molecular weight of 552.05 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride is sourced from PubChem (CID 44536526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).