(5S)-3-(1,2-dihydropyrazin-6-yl)-5-[[2-[7-fluoro-1-(2-hydroxyethyl)-2-oxoquinolin-8-yl]ethylamino]methyl]-1,3-oxazolidin-2-one

C₂₁H₂₄FN₅O₄ — CID 175400091

About (5S)-3-(1,2-dihydropyrazin-6-yl)-5-[[2-[7-fluoro-1-(2-hydroxyethyl)-2-oxoquinolin-8-yl]ethylamino]methyl]-1,3-oxazolidin-2-one

(5S)-3-(1,2-dihydropyrazin-6-yl)-5-[[2-[7-fluoro-1-(2-hydroxyethyl)-2-oxoquinolin-8-yl]ethylamino]methyl]-1,3-oxazolidin-2-one (PubChem CID 175400091) has the molecular formula C₂₁H₂₄FN₅O₄ and a molecular weight of 429.45 g/mol. Its IUPAC name is (5S)-3-(1,2-dihydropyrazin-6-yl)-5-[[2-[7-fluoro-1-(2-hydroxyethyl)-2-oxoquinolin-8-yl]ethylamino]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (5S)-3-(1,2-dihydropyrazin-6-yl)-5-[[2-[7-fluoro-1-(2-hydroxyethyl)-2-oxoquinolin-8-yl]ethylamino]methyl]-1,3-oxazolidin-2-one
• PubChem CID: 175400091
• Molecular Formula: C₂₁H₂₄FN₅O₄
• Molecular Weight: 429.45 g/mol
• Exact Mass: 429.18
• IUPAC Name: (5S)-3-(1,2-dihydropyrazin-6-yl)-5-[[2-[7-fluoro-1-(2-hydroxyethyl)-2-oxoquinolin-8-yl]ethylamino]methyl]-1,3-oxazolidin-2-one
• SMILES: O=C1O[C@@H](CNCCc2c(F)ccc3ccc(=O)n(CCO)c23)CN1C1=CN=CCN1
• InChI: InChI=1S/C21H24FN5O4/c22-17-3-1-14-2-4-19(29)26(9-10-28)20(14)16(17)5-6-23-11-15-13-27(21(30)31-15)18-12-24-7-8-25-18/h1-4,7,12,15,23,25,28H,5-6,8-11,13H2/t15-/m0/s1
• InChIKey: ZGUVSCGTOOEHOV-HNNXBMFYSA-N
• XLogP: 0.56
• TPSA: 108.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.45
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(1,2-dihydropyrazin-6-yl)-5-[[2-[7-fluoro-1-(2-hydroxyethyl)-2-oxoquinolin-8-yl]ethylamino]methyl]-1,3-oxazolidin-2-one?

The IUPAC name of (5S)-3-(1,2-dihydropyrazin-6-yl)-5-[[2-[7-fluoro-1-(2-hydroxyethyl)-2-oxoquinolin-8-yl]ethylamino]methyl]-1,3-oxazolidin-2-one (CID 175400091) is (5S)-3-(1,2-dihydropyrazin-6-yl)-5-[[2-[7-fluoro-1-(2-hydroxyethyl)-2-oxoquinolin-8-yl]ethylamino]methyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (5S)-3-(1,2-dihydropyrazin-6-yl)-5-[[2-[7-fluoro-1-(2-hydroxyethyl)-2-oxoquinolin-8-yl]ethylamino]methyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (5S)-3-(1,2-dihydropyrazin-6-yl)-5-[[2-[7-fluoro-1-(2-hydroxyethyl)-2-oxoquinolin-8-yl]ethylamino]methyl]-1,3-oxazolidin-2-one is O=C1O[C@@H](CNCCc2c(F)ccc3ccc(=O)n(CCO)c23)CN1C1=CN=CCN1.

What is the InChIKey of (5S)-3-(1,2-dihydropyrazin-6-yl)-5-[[2-[7-fluoro-1-(2-hydroxyethyl)-2-oxoquinolin-8-yl]ethylamino]methyl]-1,3-oxazolidin-2-one?

The InChIKey is ZGUVSCGTOOEHOV-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24FN5O4/c22-17-3-1-14-2-4-19(29)26(9-10-28)20(14)16(17)5-6-23-11-15-13-27(21(30)31-15)18-12-24-7-8-25-18/h1-4,7,12,15,23,25,28H,5-6,8-11,13H2/t15-/m0/s1.

What are the key properties of (5S)-3-(1,2-dihydropyrazin-6-yl)-5-[[2-[7-fluoro-1-(2-hydroxyethyl)-2-oxoquinolin-8-yl]ethylamino]methyl]-1,3-oxazolidin-2-one?

(5S)-3-(1,2-dihydropyrazin-6-yl)-5-[[2-[7-fluoro-1-(2-hydroxyethyl)-2-oxoquinolin-8-yl]ethylamino]methyl]-1,3-oxazolidin-2-one has a molecular weight of 429.45 g/mol, XLogP of 0.56, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-(1,2-dihydropyrazin-6-yl)-5-[[2-[7-fluoro-1-(2-hydroxyethyl)-2-oxoquinolin-8-yl]ethylamino]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 175400091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175400091 — identifiers, structure, computed properties (public domain)

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