[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-(chloromethyl)benzoate;[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-[(dimethylamino)methyl]benzoate

C52H60ClF2N7O10 — CID 91225096

About [2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-(chloromethyl)benzoate;[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-[(dimethylamino)methyl]benzoate

[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-(chloromethyl)benzoate;[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-[(dimethylamino)methyl]benzoate (PubChem CID 91225096) has the molecular formula C52H60ClF2N7O10 and a molecular weight of 1016.54 g/mol. Its IUPAC name is [2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-(chloromethyl)benzoate;[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-[(dimethylamino)methyl]benzoate.

Molecular Properties

• Compound Name: [2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-(chloromethyl)benzoate;[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-[(dimethylamino)methyl]benzoate
• PubChem CID: 91225096
• Molecular Formula: C52H60ClF2N7O10
• Molecular Weight: 1016.54 g/mol
• Exact Mass: 1015.41
• IUPAC Name: [2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-(chloromethyl)benzoate;[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-[(dimethylamino)methyl]benzoate
• SMILES: CC[C@H]1CN(c2ccc(N3CCN(C(=O)COC(=O)c4cccc(CCl)c4)CC3)c(F)c2)C(=O)O1.CC[C@H]1CN(c2ccc(N3CCN(C(=O)COC(=O)c4cccc(CN(C)C)c4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C27H33FN4O5.C25H27ClFN3O5/c1-4-22-17-32(27(35)37-22)21-8-9-24(23(28)15-21)30-10-12-31(13-11-30)25(33)18-36-26(34)20-7-5-6-19(14-20)16-29(2)3;1-2-20-15-30(25(33)35-20)19-6-7-22(21(27)13-19)28-8-10-29(11-9-28)23(31)16-34-24(32)18-5-3-4-17(12-18)14-26/h5-9,14-15,22H,4,10-13,16-18H2,1-3H3;3-7,12-13,20H,2,8-11,14-16H2,1H3/t22-;20-/m00/s1
• InChIKey: NYOMMJXQWCBUCW-RMFCRPEKSA-N
• XLogP: 6.93
• TPSA: 162.02 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.54
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-(chloromethyl)benzoate;[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-[(dimethylamino)methyl]benzoate?

The IUPAC name of [2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-(chloromethyl)benzoate;[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-[(dimethylamino)methyl]benzoate (CID 91225096) is [2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-(chloromethyl)benzoate;[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-[(dimethylamino)methyl]benzoate.

What is the SMILES notation for [2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-(chloromethyl)benzoate;[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-[(dimethylamino)methyl]benzoate?

The canonical SMILES for [2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-(chloromethyl)benzoate;[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-[(dimethylamino)methyl]benzoate is CC[C@H]1CN(c2ccc(N3CCN(C(=O)COC(=O)c4cccc(CCl)c4)CC3)c(F)c2)C(=O)O1.CC[C@H]1CN(c2ccc(N3CCN(C(=O)COC(=O)c4cccc(CN(C)C)c4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of [2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-(chloromethyl)benzoate;[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-[(dimethylamino)methyl]benzoate?

The InChIKey is NYOMMJXQWCBUCW-RMFCRPEKSA-N. The full InChI is InChI=1S/C27H33FN4O5.C25H27ClFN3O5/c1-4-22-17-32(27(35)37-22)21-8-9-24(23(28)15-21)30-10-12-31(13-11-30)25(33)18-36-26(34)20-7-5-6-19(14-20)16-29(2)3;1-2-20-15-30(25(33)35-20)19-6-7-22(21(27)13-19)28-8-10-29(11-9-28)23(31)16-34-24(32)18-5-3-4-17(12-18)14-26/h5-9,14-15,22H,4,10-13,16-18H2,1-3H3;3-7,12-13,20H,2,8-11,14-16H2,1H3/t22-;20-/m00/s1.

What are the key properties of [2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-(chloromethyl)benzoate;[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-[(dimethylamino)methyl]benzoate?

[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-(chloromethyl)benzoate;[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-[(dimethylamino)methyl]benzoate has a molecular weight of 1016.54 g/mol, XLogP of 6.93, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-(chloromethyl)benzoate;[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-[(dimethylamino)methyl]benzoate is sourced from PubChem (CID 91225096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).