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

C25H29ClFN5O2S — CID 44527374

IUPAC7-[[[1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one;hydrochloride
SMILESCOc1ccc2ncc(F)c(CCN3CCC(NCc4cnc5c(c4)NC(=O)CS5)CC3)c2c1.Cl
InChIInChI=1S/C25H28FN5O2S.ClH/c1-33-18-2-3-22-20(11-18)19(21(26)14-28-22)6-9-31-7-4-17(5-8-31)27-12-16-10-23-25(29-13-16)34-15-24(32)30-23;/h2-3,10-11,13-14,17,27H,4-9,12,15H2,1H3,(H,30,32);1H
InChIKeyVUNPNGDORKCYCE-UHFFFAOYSA-N
MW518.06 g/mol
LogP4.04
Rot. Bonds7

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

7-[[[1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one;hydrochloride (PubChem CID 44527374) has the molecular formula C25H29ClFN5O2S and a molecular weight of 518.06 g/mol. Its IUPAC name is 7-[[[1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one;hydrochloride.

Molecular Properties

Compound Name7-[[[1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one;hydrochloride
PubChem CID44527374
Molecular FormulaC25H29ClFN5O2S
Molecular Weight518.06 g/mol
Exact Mass517.17
IUPAC Name7-[[[1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one;hydrochloride
SMILESCOc1ccc2ncc(F)c(CCN3CCC(NCc4cnc5c(c4)NC(=O)CS5)CC3)c2c1.Cl
InChIInChI=1S/C25H28FN5O2S.ClH/c1-33-18-2-3-22-20(11-18)19(21(26)14-28-22)6-9-31-7-4-17(5-8-31)27-12-16-10-23-25(29-13-16)34-15-24(32)30-23;/h2-3,10-11,13-14,17,27H,4-9,12,15H2,1H3,(H,30,32);1H
InChIKeyVUNPNGDORKCYCE-UHFFFAOYSA-N
XLogP4.04
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.06
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[[1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one;hydrochloride?
The IUPAC name of 7-[[[1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one;hydrochloride (CID 44527374) is 7-[[[1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one;hydrochloride.
What is the SMILES notation for 7-[[[1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one;hydrochloride?
The canonical SMILES for 7-[[[1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one;hydrochloride is COc1ccc2ncc(F)c(CCN3CCC(NCc4cnc5c(c4)NC(=O)CS5)CC3)c2c1.Cl.
What is the InChIKey of 7-[[[1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one;hydrochloride?
The InChIKey is VUNPNGDORKCYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2S.ClH/c1-33-18-2-3-22-20(11-18)19(21(26)14-28-22)6-9-31-7-4-17(5-8-31)27-12-16-10-23-25(29-13-16)34-15-24(32)30-23;/h2-3,10-11,13-14,17,27H,4-9,12,15H2,1H3,(H,30,32);1H.
What are the key properties of 7-[[[1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one;hydrochloride?
7-[[[1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one;hydrochloride has a molecular weight of 518.06 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[[1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one;hydrochloride is sourced from PubChem (CID 44527374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).