benzyl 4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate;2-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione;molecular hydrogen

C52H50F2N8O10 — CID 157242791

About benzyl 4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate;2-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione;molecular hydrogen

benzyl 4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate;2-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione;molecular hydrogen (PubChem CID 157242791) has the molecular formula C52H50F2N8O10 and a molecular weight of 985.01 g/mol. Its IUPAC name is benzyl 4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate;2-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione;molecular hydrogen.

Molecular Properties

• Compound Name: benzyl 4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate;2-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione;molecular hydrogen
• PubChem CID: 157242791
• Molecular Formula: C52H50F2N8O10
• Molecular Weight: 985.01 g/mol
• Exact Mass: 984.36
• IUPAC Name: benzyl 4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate;2-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione;molecular hydrogen
• SMILES: O=C(OCc1ccccc1)N1CCN(c2ccc(N3C[C@H](CN4C(=O)c5ccccc5C4=O)OC3=O)cc2F)CC1.O=C1c2ccccc2C(=O)N1C[C@H]1CN(c2ccc(N3CCNCC3)c(F)c2)C(=O)O1.[H][H]
• InChI: InChI=1S/C30H27FN4O6.C22H21FN4O4.H2/c31-25-16-21(34-17-22(41-30(34)39)18-35-27(36)23-8-4-5-9-24(23)28(35)37)10-11-26(25)32-12-14-33(15-13-32)29(38)40-19-20-6-2-1-3-7-20;23-18-11-14(5-6-19(18)25-9-7-24-8-10-25)26-12-15(31-22(26)30)13-27-20(28)16-3-1-2-4-17(16)21(27)29;/h1-11,16,22H,12-15,17-19H2;1-6,11,15,24H,7-10,12-13H2;1H/t22-;15-;/m11./s1
• InChIKey: AVKDGDKQBHQTRQ-AGQGJZANSA-N
• XLogP: 6.01
• TPSA: 181.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.01
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate;2-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione;molecular hydrogen?

The IUPAC name of benzyl 4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate;2-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione;molecular hydrogen (CID 157242791) is benzyl 4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate;2-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione;molecular hydrogen.

What is the SMILES notation for benzyl 4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate;2-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione;molecular hydrogen?

The canonical SMILES for benzyl 4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate;2-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione;molecular hydrogen is O=C(OCc1ccccc1)N1CCN(c2ccc(N3C[C@H](CN4C(=O)c5ccccc5C4=O)OC3=O)cc2F)CC1.O=C1c2ccccc2C(=O)N1C[C@H]1CN(c2ccc(N3CCNCC3)c(F)c2)C(=O)O1.[H][H].

What is the InChIKey of benzyl 4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate;2-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione;molecular hydrogen?

The InChIKey is AVKDGDKQBHQTRQ-AGQGJZANSA-N. The full InChI is InChI=1S/C30H27FN4O6.C22H21FN4O4.H2/c31-25-16-21(34-17-22(41-30(34)39)18-35-27(36)23-8-4-5-9-24(23)28(35)37)10-11-26(25)32-12-14-33(15-13-32)29(38)40-19-20-6-2-1-3-7-20;23-18-11-14(5-6-19(18)25-9-7-24-8-10-25)26-12-15(31-22(26)30)13-27-20(28)16-3-1-2-4-17(16)21(27)29;/h1-11,16,22H,12-15,17-19H2;1-6,11,15,24H,7-10,12-13H2;1H/t22-;15-;/m11./s1.

What are the key properties of benzyl 4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate;2-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione;molecular hydrogen?

benzyl 4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate;2-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione;molecular hydrogen has a molecular weight of 985.01 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate;2-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione;molecular hydrogen is sourced from PubChem (CID 157242791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).