1-O-ethyl 6-O-[[(5S)-3-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl] hexanedioate

C29H31FN6O7 — CID 58758423

About 1-O-ethyl 6-O-[[(5S)-3-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl] hexanedioate

1-O-ethyl 6-O-[[(5S)-3-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl] hexanedioate (PubChem CID 58758423) has the molecular formula C29H31FN6O7 and a molecular weight of 594.60 g/mol. Its IUPAC name is 1-O-ethyl 6-O-[[(5S)-3-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl] hexanedioate.

Molecular Properties

• Compound Name: 1-O-ethyl 6-O-[[(5S)-3-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl] hexanedioate
• PubChem CID: 58758423
• Molecular Formula: C29H31FN6O7
• Molecular Weight: 594.60 g/mol
• Exact Mass: 594.22
• IUPAC Name: 1-O-ethyl 6-O-[[(5S)-3-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl] hexanedioate
• SMILES: CCOC(=O)CCCCC(=O)OC[C@@H]1CC(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)=NO1
• InChI: InChI=1S/C29H31FN6O7/c1-2-40-27(37)5-3-4-6-28(38)41-18-21-14-26(33-43-21)25-10-7-19(15-31-25)23-9-8-20(13-24(23)30)36-17-22(42-29(36)39)16-35-12-11-32-34-35/h7-13,15,21-22H,2-6,14,16-18H2,1H3/t21-,22-/m0/s1
• InChIKey: SYVFVIASXTWPBA-VXKWHMMOSA-N
• XLogP: 3.66
• TPSA: 147.33 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.60
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 6-O-[[(5S)-3-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl] hexanedioate?

The IUPAC name of 1-O-ethyl 6-O-[[(5S)-3-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl] hexanedioate (CID 58758423) is 1-O-ethyl 6-O-[[(5S)-3-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl] hexanedioate.

What is the SMILES notation for 1-O-ethyl 6-O-[[(5S)-3-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl] hexanedioate?

The canonical SMILES for 1-O-ethyl 6-O-[[(5S)-3-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl] hexanedioate is CCOC(=O)CCCCC(=O)OC[C@@H]1CC(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)=NO1.

What is the InChIKey of 1-O-ethyl 6-O-[[(5S)-3-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl] hexanedioate?

The InChIKey is SYVFVIASXTWPBA-VXKWHMMOSA-N. The full InChI is InChI=1S/C29H31FN6O7/c1-2-40-27(37)5-3-4-6-28(38)41-18-21-14-26(33-43-21)25-10-7-19(15-31-25)23-9-8-20(13-24(23)30)36-17-22(42-29(36)39)16-35-12-11-32-34-35/h7-13,15,21-22H,2-6,14,16-18H2,1H3/t21-,22-/m0/s1.

What are the key properties of 1-O-ethyl 6-O-[[(5S)-3-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl] hexanedioate?

1-O-ethyl 6-O-[[(5S)-3-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl] hexanedioate has a molecular weight of 594.60 g/mol, XLogP of 3.66, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-ethyl 6-O-[[(5S)-3-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl] hexanedioate is sourced from PubChem (CID 58758423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).