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

C25H29ClFN5O3S — CID 44536582

IUPAC6-[[[(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](NCc4ccc5c(n4)NC(=O)CS5)[C@H](F)C3)c2c1.Cl
InChIInChI=1S/C25H28FN5O3S.ClH/c1-34-16-3-4-20-18(10-16)17(6-8-27-20)22(32)13-31-9-7-21(19(26)12-31)28-11-15-2-5-23-25(29-15)30-24(33)14-35-23;/h2-6,8,10,19,21-22,28,32H,7,9,11-14H2,1H3,(H,29,30,33);1H/t19-,21+,22+;/m1./s1
InChIKeyARBKOLXBHMBKQY-BHLCTJEESA-N
MW534.06 g/mol
LogP3.34
Rot. Bonds7

About 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

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 44536582) has the molecular formula C25H29ClFN5O3S and a molecular weight of 534.06 g/mol. Its IUPAC name is 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 Name6-[[[(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 CID44536582
Molecular FormulaC25H29ClFN5O3S
Molecular Weight534.06 g/mol
Exact Mass533.17
IUPAC Name6-[[[(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](NCc4ccc5c(n4)NC(=O)CS5)[C@H](F)C3)c2c1.Cl
InChIInChI=1S/C25H28FN5O3S.ClH/c1-34-16-3-4-20-18(10-16)17(6-8-27-20)22(32)13-31-9-7-21(19(26)12-31)28-11-15-2-5-23-25(29-15)30-24(33)14-35-23;/h2-6,8,10,19,21-22,28,32H,7,9,11-14H2,1H3,(H,29,30,33);1H/t19-,21+,22+;/m1./s1
InChIKeyARBKOLXBHMBKQY-BHLCTJEESA-N
XLogP3.34
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.06
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 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 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 44536582) is 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 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 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](NCc4ccc5c(n4)NC(=O)CS5)[C@H](F)C3)c2c1.Cl.
What is the InChIKey of 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 ARBKOLXBHMBKQY-BHLCTJEESA-N. The full InChI is InChI=1S/C25H28FN5O3S.ClH/c1-34-16-3-4-20-18(10-16)17(6-8-27-20)22(32)13-31-9-7-21(19(26)12-31)28-11-15-2-5-23-25(29-15)30-24(33)14-35-23;/h2-6,8,10,19,21-22,28,32H,7,9,11-14H2,1H3,(H,29,30,33);1H/t19-,21+,22+;/m1./s1.
What are the key properties of 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?
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 534.06 g/mol, XLogP of 3.34, 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-(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 44536582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).