5-[(1R,2S)-3-[(3-fluoro-6-methoxyquinolin-4-yl)methylamino]-1,2-dihydroxypropyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one

C25H25FN4O6S — CID 66737247

About 5-[(1R,2S)-3-[(3-fluoro-6-methoxyquinolin-4-yl)methylamino]-1,2-dihydroxypropyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one

5-[(1R,2S)-3-[(3-fluoro-6-methoxyquinolin-4-yl)methylamino]-1,2-dihydroxypropyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one (PubChem CID 66737247) has the molecular formula C25H25FN4O6S and a molecular weight of 528.56 g/mol. Its IUPAC name is 5-[(1R,2S)-3-[(3-fluoro-6-methoxyquinolin-4-yl)methylamino]-1,2-dihydroxypropyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 5-[(1R,2S)-3-[(3-fluoro-6-methoxyquinolin-4-yl)methylamino]-1,2-dihydroxypropyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
• PubChem CID: 66737247
• Molecular Formula: C25H25FN4O6S
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.15
• IUPAC Name: 5-[(1R,2S)-3-[(3-fluoro-6-methoxyquinolin-4-yl)methylamino]-1,2-dihydroxypropyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
• SMILES: COc1ccc2ncc(F)c(CNC[C@H](O)[C@@H](O)C3CN(c4ccc5c(c4)NC(=O)CS5)C(=O)O3)c2c1
• InChI: InChI=1S/C25H25FN4O6S/c1-35-14-3-4-18-15(7-14)16(17(26)9-28-18)8-27-10-20(31)24(33)21-11-30(25(34)36-21)13-2-5-22-19(6-13)29-23(32)12-37-22/h2-7,9,20-21,24,27,31,33H,8,10-12H2,1H3,(H,29,32)/t20-,21?,24+/m0/s1
• InChIKey: FFGCCIJTINVZDD-WRLRJORWSA-N
• XLogP: 2.26
• TPSA: 133.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S)-3-[(3-fluoro-6-methoxyquinolin-4-yl)methylamino]-1,2-dihydroxypropyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?

The IUPAC name of 5-[(1R,2S)-3-[(3-fluoro-6-methoxyquinolin-4-yl)methylamino]-1,2-dihydroxypropyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one (CID 66737247) is 5-[(1R,2S)-3-[(3-fluoro-6-methoxyquinolin-4-yl)methylamino]-1,2-dihydroxypropyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one.

What is the SMILES notation for 5-[(1R,2S)-3-[(3-fluoro-6-methoxyquinolin-4-yl)methylamino]-1,2-dihydroxypropyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?

The canonical SMILES for 5-[(1R,2S)-3-[(3-fluoro-6-methoxyquinolin-4-yl)methylamino]-1,2-dihydroxypropyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one is COc1ccc2ncc(F)c(CNC[C@H](O)[C@@H](O)C3CN(c4ccc5c(c4)NC(=O)CS5)C(=O)O3)c2c1.

What is the InChIKey of 5-[(1R,2S)-3-[(3-fluoro-6-methoxyquinolin-4-yl)methylamino]-1,2-dihydroxypropyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?

The InChIKey is FFGCCIJTINVZDD-WRLRJORWSA-N. The full InChI is InChI=1S/C25H25FN4O6S/c1-35-14-3-4-18-15(7-14)16(17(26)9-28-18)8-27-10-20(31)24(33)21-11-30(25(34)36-21)13-2-5-22-19(6-13)29-23(32)12-37-22/h2-7,9,20-21,24,27,31,33H,8,10-12H2,1H3,(H,29,32)/t20-,21?,24+/m0/s1.

What are the key properties of 5-[(1R,2S)-3-[(3-fluoro-6-methoxyquinolin-4-yl)methylamino]-1,2-dihydroxypropyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?

5-[(1R,2S)-3-[(3-fluoro-6-methoxyquinolin-4-yl)methylamino]-1,2-dihydroxypropyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one has a molecular weight of 528.56 g/mol, XLogP of 2.26, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R,2S)-3-[(3-fluoro-6-methoxyquinolin-4-yl)methylamino]-1,2-dihydroxypropyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 66737247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).