ethyl 3-[4-[[3-[4-[N-(3-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate;[3-[4-[N-(3-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate

C46H50F2N8O11S — CID 162034948

About ethyl 3-[4-[[3-[4-[N-(3-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate;[3-[4-[N-(3-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate

ethyl 3-[4-[[3-[4-[N-(3-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate;[3-[4-[N-(3-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate (PubChem CID 162034948) has the molecular formula C46H50F2N8O11S and a molecular weight of 961.01 g/mol. Its IUPAC name is ethyl 3-[4-[[3-[4-[N-(3-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate;[3-[4-[N-(3-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate.

Molecular Properties

• Compound Name: ethyl 3-[4-[[3-[4-[N-(3-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate;[3-[4-[N-(3-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
• PubChem CID: 162034948
• Molecular Formula: C46H50F2N8O11S
• Molecular Weight: 961.01 g/mol
• Exact Mass: 960.33
• IUPAC Name: ethyl 3-[4-[[3-[4-[N-(3-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate;[3-[4-[N-(3-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
• SMILES: [H]/N=C(\NC(=O)c1cccc(F)c1)c1ccc(N2CC(CN3CCN(CCC(=O)OCC)CC3)OC2=O)cc1.[H]/N=C(\NC(=O)c1cccc(F)c1)c1ccc(N2CC(COS(C)(=O)=O)OC2=O)cc1
• InChI: InChI=1S/C27H32FN5O5.C19H18FN3O6S/c1-2-37-24(34)10-11-31-12-14-32(15-13-31)17-23-18-33(27(36)38-23)22-8-6-19(7-9-22)25(29)30-26(35)20-4-3-5-21(28)16-20;1-30(26,27)28-11-16-10-23(19(25)29-16)15-7-5-12(6-8-15)17(21)22-18(24)13-3-2-4-14(20)9-13/h3-9,16,23H,2,10-15,17-18H2,1H3,(H2,29,30,35);2-9,16H,10-11H2,1H3,(H2,21,22,24)
• InChIKey: YWNHZEABQZSSNA-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 241.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.01
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[3-[4-[N-(3-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate;[3-[4-[N-(3-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?

The IUPAC name of ethyl 3-[4-[[3-[4-[N-(3-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate;[3-[4-[N-(3-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate (CID 162034948) is ethyl 3-[4-[[3-[4-[N-(3-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate;[3-[4-[N-(3-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate.

What is the SMILES notation for ethyl 3-[4-[[3-[4-[N-(3-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate;[3-[4-[N-(3-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?

The canonical SMILES for ethyl 3-[4-[[3-[4-[N-(3-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate;[3-[4-[N-(3-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate is [H]/N=C(\NC(=O)c1cccc(F)c1)c1ccc(N2CC(CN3CCN(CCC(=O)OCC)CC3)OC2=O)cc1.[H]/N=C(\NC(=O)c1cccc(F)c1)c1ccc(N2CC(COS(C)(=O)=O)OC2=O)cc1.

What is the InChIKey of ethyl 3-[4-[[3-[4-[N-(3-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate;[3-[4-[N-(3-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?

The InChIKey is YWNHZEABQZSSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O5.C19H18FN3O6S/c1-2-37-24(34)10-11-31-12-14-32(15-13-31)17-23-18-33(27(36)38-23)22-8-6-19(7-9-22)25(29)30-26(35)20-4-3-5-21(28)16-20;1-30(26,27)28-11-16-10-23(19(25)29-16)15-7-5-12(6-8-15)17(21)22-18(24)13-3-2-4-14(20)9-13/h3-9,16,23H,2,10-15,17-18H2,1H3,(H2,29,30,35);2-9,16H,10-11H2,1H3,(H2,21,22,24).

What are the key properties of ethyl 3-[4-[[3-[4-[N-(3-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate;[3-[4-[N-(3-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?

ethyl 3-[4-[[3-[4-[N-(3-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate;[3-[4-[N-(3-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate has a molecular weight of 961.01 g/mol, XLogP of 4.36, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[[3-[4-[N-(3-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate;[3-[4-[N-(3-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate is sourced from PubChem (CID 162034948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).