[2-[4-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyl]phenyl]-1-phosphonoethyl]phosphonic acid

C23H28FN3O10P2 — CID 25029441

About [2-[4-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyl]phenyl]-1-phosphonoethyl]phosphonic acid

[2-[4-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyl]phenyl]-1-phosphonoethyl]phosphonic acid (PubChem CID 25029441) has the molecular formula C23H28FN3O10P2 and a molecular weight of 587.43 g/mol. Its IUPAC name is [2-[4-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyl]phenyl]-1-phosphonoethyl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[4-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyl]phenyl]-1-phosphonoethyl]phosphonic acid
• PubChem CID: 25029441
• Molecular Formula: C23H28FN3O10P2
• Molecular Weight: 587.43 g/mol
• Exact Mass: 587.12
• IUPAC Name: [2-[4-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyl]phenyl]-1-phosphonoethyl]phosphonic acid
• SMILES: O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)c1ccc(CC(P(=O)(O)O)P(=O)(O)O)cc1
• InChI: InChI=1S/C23H28FN3O10P2/c24-19-12-17(5-6-20(19)26-7-9-36-10-8-26)27-14-18(37-23(27)29)13-25-22(28)16-3-1-15(2-4-16)11-21(38(30,31)32)39(33,34)35/h1-6,12,18,21H,7-11,13-14H2,(H,25,28)(H2,30,31,32)(H2,33,34,35)/t18-/m0/s1
• InChIKey: AQBXUKWHIKOZKQ-SFHVURJKSA-N
• XLogP: 1.64
• TPSA: 186.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.43
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyl]phenyl]-1-phosphonoethyl]phosphonic acid?

The IUPAC name of [2-[4-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyl]phenyl]-1-phosphonoethyl]phosphonic acid (CID 25029441) is [2-[4-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyl]phenyl]-1-phosphonoethyl]phosphonic acid.

What is the SMILES notation for [2-[4-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyl]phenyl]-1-phosphonoethyl]phosphonic acid?

The canonical SMILES for [2-[4-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyl]phenyl]-1-phosphonoethyl]phosphonic acid is O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)c1ccc(CC(P(=O)(O)O)P(=O)(O)O)cc1.

What is the InChIKey of [2-[4-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyl]phenyl]-1-phosphonoethyl]phosphonic acid?

The InChIKey is AQBXUKWHIKOZKQ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28FN3O10P2/c24-19-12-17(5-6-20(19)26-7-9-36-10-8-26)27-14-18(37-23(27)29)13-25-22(28)16-3-1-15(2-4-16)11-21(38(30,31)32)39(33,34)35/h1-6,12,18,21H,7-11,13-14H2,(H,25,28)(H2,30,31,32)(H2,33,34,35)/t18-/m0/s1.

What are the key properties of [2-[4-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyl]phenyl]-1-phosphonoethyl]phosphonic acid?

[2-[4-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyl]phenyl]-1-phosphonoethyl]phosphonic acid has a molecular weight of 587.43 g/mol, XLogP of 1.64, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyl]phenyl]-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 25029441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).