6-[[[(3R)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one

C25H27F2N5O2S — CID 11670547

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

6-[[[(3R)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one (PubChem CID 11670547) has the molecular formula C25H27F2N5O2S and a molecular weight of 499.59 g/mol. Its IUPAC name is 6-[[[(3R)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one.

Molecular Properties

• Compound Name: 6-[[[(3R)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
• PubChem CID: 11670547
• Molecular Formula: C25H27F2N5O2S
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.19
• IUPAC Name: 6-[[[(3R)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
• SMILES: COc1cc(F)c2ncc(F)c(CCN3CC[C@H](CNCc4ccc5c(n4)NC(=O)CS5)C3)c2c1
• InChI: InChI=1S/C25H27F2N5O2S/c1-34-17-8-19-18(21(27)12-29-24(19)20(26)9-17)5-7-32-6-4-15(13-32)10-28-11-16-2-3-22-25(30-16)31-23(33)14-35-22/h2-3,8-9,12,15,28H,4-7,10-11,13-14H2,1H3,(H,30,31,33)/t15-/m1/s1
• InChIKey: AXXZHMOPGYOROT-OAHLLOKOSA-N
• XLogP: 3.62
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[[(3R)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?

The IUPAC name of 6-[[[(3R)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one (CID 11670547) is 6-[[[(3R)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one.

What is the SMILES notation for 6-[[[(3R)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?

The canonical SMILES for 6-[[[(3R)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one is COc1cc(F)c2ncc(F)c(CCN3CC[C@H](CNCc4ccc5c(n4)NC(=O)CS5)C3)c2c1.

What is the InChIKey of 6-[[[(3R)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?

The InChIKey is AXXZHMOPGYOROT-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H27F2N5O2S/c1-34-17-8-19-18(21(27)12-29-24(19)20(26)9-17)5-7-32-6-4-15(13-32)10-28-11-16-2-3-22-25(30-16)31-23(33)14-35-22/h2-3,8-9,12,15,28H,4-7,10-11,13-14H2,1H3,(H,30,31,33)/t15-/m1/s1.

What are the key properties of 6-[[[(3R)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?

6-[[[(3R)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one has a molecular weight of 499.59 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[(3R)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one is sourced from PubChem (CID 11670547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).