[(2S)-oxolan-2-yl]methyl (4R,7S)-7-(4-fluorophenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C29H29FN2O6 — CID 51706889

About [(2S)-oxolan-2-yl]methyl (4R,7S)-7-(4-fluorophenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

[(2S)-oxolan-2-yl]methyl (4R,7S)-7-(4-fluorophenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 51706889) has the molecular formula C29H29FN2O6 and a molecular weight of 520.56 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl (4R,7S)-7-(4-fluorophenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-oxolan-2-yl]methyl (4R,7S)-7-(4-fluorophenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 51706889
• Molecular Formula: C29H29FN2O6
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.20
• IUPAC Name: [(2S)-oxolan-2-yl]methyl (4R,7S)-7-(4-fluorophenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(C)c([N+](=O)[O-])c2)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1
• InChI: InChI=1S/C29H29FN2O6/c1-16-5-6-19(13-24(16)32(35)36)27-26(29(34)38-15-22-4-3-11-37-22)17(2)31-23-12-20(14-25(33)28(23)27)18-7-9-21(30)10-8-18/h5-10,13,20,22,27,31H,3-4,11-12,14-15H2,1-2H3/t20-,22-,27-/m0/s1
• InChIKey: JQWOXANMODTRAS-CLHVYKLBSA-N
• XLogP: 5.13
• TPSA: 107.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl (4R,7S)-7-(4-fluorophenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of [(2S)-oxolan-2-yl]methyl (4R,7S)-7-(4-fluorophenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 51706889) is [(2S)-oxolan-2-yl]methyl (4R,7S)-7-(4-fluorophenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for [(2S)-oxolan-2-yl]methyl (4R,7S)-7-(4-fluorophenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for [(2S)-oxolan-2-yl]methyl (4R,7S)-7-(4-fluorophenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(C)c([N+](=O)[O-])c2)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1.

What is the InChIKey of [(2S)-oxolan-2-yl]methyl (4R,7S)-7-(4-fluorophenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is JQWOXANMODTRAS-CLHVYKLBSA-N. The full InChI is InChI=1S/C29H29FN2O6/c1-16-5-6-19(13-24(16)32(35)36)27-26(29(34)38-15-22-4-3-11-37-22)17(2)31-23-12-20(14-25(33)28(23)27)18-7-9-21(30)10-8-18/h5-10,13,20,22,27,31H,3-4,11-12,14-15H2,1-2H3/t20-,22-,27-/m0/s1.

What are the key properties of [(2S)-oxolan-2-yl]methyl (4R,7S)-7-(4-fluorophenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

[(2S)-oxolan-2-yl]methyl (4R,7S)-7-(4-fluorophenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 520.56 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-oxolan-2-yl]methyl (4R,7S)-7-(4-fluorophenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 51706889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).