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

C27H27FN6O7 — CID 90912700

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

1-O-ethyl 4-O-[[3-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl] butanedioate (PubChem CID 90912700) has the molecular formula C27H27FN6O7 and a molecular weight of 566.55 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[[3-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl] butanedioate.

Molecular Properties

• Compound Name: 1-O-ethyl 4-O-[[3-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl] butanedioate
• PubChem CID: 90912700
• Molecular Formula: C27H27FN6O7
• Molecular Weight: 566.55 g/mol
• Exact Mass: 566.19
• IUPAC Name: 1-O-ethyl 4-O-[[3-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl] butanedioate
• SMILES: CCOC(=O)CCC(=O)OCC1C=C(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)NO1
• InChI: InChI=1S/C27H27FN6O7/c1-2-38-25(35)7-8-26(36)39-16-19-12-24(31-41-19)23-6-3-17(13-29-23)21-5-4-18(11-22(21)28)34-15-20(40-27(34)37)14-33-10-9-30-32-33/h3-6,9-13,19-20,31H,2,7-8,14-16H2,1H3/t19?,20-/m0/s1
• InChIKey: LWKMTELOXUJVGO-ANYOKISRSA-N
• XLogP: 2.64
• TPSA: 147.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.55
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-O-ethyl 4-O-[[3-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl] butanedioate (CID 90912700) is 1-O-ethyl 4-O-[[3-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl] butanedioate.

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

The canonical SMILES for 1-O-ethyl 4-O-[[3-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl] butanedioate is CCOC(=O)CCC(=O)OCC1C=C(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)NO1.

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

The InChIKey is LWKMTELOXUJVGO-ANYOKISRSA-N. The full InChI is InChI=1S/C27H27FN6O7/c1-2-38-25(35)7-8-26(36)39-16-19-12-24(31-41-19)23-6-3-17(13-29-23)21-5-4-18(11-22(21)28)34-15-20(40-27(34)37)14-33-10-9-30-32-33/h3-6,9-13,19-20,31H,2,7-8,14-16H2,1H3/t19?,20-/m0/s1.

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

1-O-ethyl 4-O-[[3-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl] butanedioate has a molecular weight of 566.55 g/mol, XLogP of 2.64, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-ethyl 4-O-[[3-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl] butanedioate is sourced from PubChem (CID 90912700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).