6-[[[(3S,4S)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride

C25H28ClF2N5O3S — CID 44529893

IUPAC6-[[[(3S,4S)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride
SMILESCOc1cc(F)c2ncc(F)c(CCN3C[C@H](CNCc4ccc5c(n4)NC(=O)CS5)[C@H](O)C3)c2c1.Cl
InChIInChI=1S/C25H27F2N5O3S.ClH/c1-35-16-6-18-17(20(27)10-29-24(18)19(26)7-16)4-5-32-11-14(21(33)12-32)8-28-9-15-2-3-22-25(30-15)31-23(34)13-36-22;/h2-3,6-7,10,14,21,28,33H,4-5,8-9,11-13H2,1H3,(H,30,31,34);1H/t14-,21+;/m0./s1
InChIKeyIFBGKZKLBLCMTO-ZOLBUBSWSA-N
MW552.05 g/mol
LogP3.01
Rot. Bonds8

About 6-[[[(3S,4S)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride

6-[[[(3S,4S)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride (PubChem CID 44529893) has the molecular formula C25H28ClF2N5O3S and a molecular weight of 552.05 g/mol. Its IUPAC name is 6-[[[(3S,4S)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride.

Molecular Properties

Compound Name6-[[[(3S,4S)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride
PubChem CID44529893
Molecular FormulaC25H28ClF2N5O3S
Molecular Weight552.05 g/mol
Exact Mass551.16
IUPAC Name6-[[[(3S,4S)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride
SMILESCOc1cc(F)c2ncc(F)c(CCN3C[C@H](CNCc4ccc5c(n4)NC(=O)CS5)[C@H](O)C3)c2c1.Cl
InChIInChI=1S/C25H27F2N5O3S.ClH/c1-35-16-6-18-17(20(27)10-29-24(18)19(26)7-16)4-5-32-11-14(21(33)12-32)8-28-9-15-2-3-22-25(30-15)31-23(34)13-36-22;/h2-3,6-7,10,14,21,28,33H,4-5,8-9,11-13H2,1H3,(H,30,31,34);1H/t14-,21+;/m0./s1
InChIKeyIFBGKZKLBLCMTO-ZOLBUBSWSA-N
XLogP3.01
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.05
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[[[(3S,4S)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]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-[[[(3S,4S)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride?
The IUPAC name of 6-[[[(3S,4S)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride (CID 44529893) is 6-[[[(3S,4S)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride.
What is the SMILES notation for 6-[[[(3S,4S)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride?
The canonical SMILES for 6-[[[(3S,4S)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride is COc1cc(F)c2ncc(F)c(CCN3C[C@H](CNCc4ccc5c(n4)NC(=O)CS5)[C@H](O)C3)c2c1.Cl.
What is the InChIKey of 6-[[[(3S,4S)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride?
The InChIKey is IFBGKZKLBLCMTO-ZOLBUBSWSA-N. The full InChI is InChI=1S/C25H27F2N5O3S.ClH/c1-35-16-6-18-17(20(27)10-29-24(18)19(26)7-16)4-5-32-11-14(21(33)12-32)8-28-9-15-2-3-22-25(30-15)31-23(34)13-36-22;/h2-3,6-7,10,14,21,28,33H,4-5,8-9,11-13H2,1H3,(H,30,31,34);1H/t14-,21+;/m0./s1.
What are the key properties of 6-[[[(3S,4S)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride?
6-[[[(3S,4S)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride has a molecular weight of 552.05 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[(3S,4S)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride is sourced from PubChem (CID 44529893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).