diethyl (4R,6R,7S)-2-amino-1-(2-fluorophenyl)-4-(4-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate

C33H30F2N2O5 — CID 98398478

About diethyl (4R,6R,7S)-2-amino-1-(2-fluorophenyl)-4-(4-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate

diethyl (4R,6R,7S)-2-amino-1-(2-fluorophenyl)-4-(4-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (PubChem CID 98398478) has the molecular formula C33H30F2N2O5 and a molecular weight of 572.61 g/mol. Its IUPAC name is diethyl (4R,6R,7S)-2-amino-1-(2-fluorophenyl)-4-(4-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (4R,6R,7S)-2-amino-1-(2-fluorophenyl)-4-(4-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• PubChem CID: 98398478
• Molecular Formula: C33H30F2N2O5
• Molecular Weight: 572.61 g/mol
• Exact Mass: 572.21
• IUPAC Name: diethyl (4R,6R,7S)-2-amino-1-(2-fluorophenyl)-4-(4-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• SMILES: CCOC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3)C2)[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C33H30F2N2O5/c1-3-41-32(39)27-22(19-10-6-5-7-11-19)18-25-28(30(27)38)26(20-14-16-21(34)17-15-20)29(33(40)42-4-2)31(36)37(25)24-13-9-8-12-23(24)35/h5-17,22,26-27H,3-4,18,36H2,1-2H3/t22-,26-,27-/m1/s1
• InChIKey: ONAYFLBFDMXOEG-GDKKVTFASA-N
• XLogP: 5.49
• TPSA: 98.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.61
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl (4R,6R,7S)-2-amino-1-(2-fluorophenyl)-4-(4-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

The IUPAC name of diethyl (4R,6R,7S)-2-amino-1-(2-fluorophenyl)-4-(4-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (CID 98398478) is diethyl (4R,6R,7S)-2-amino-1-(2-fluorophenyl)-4-(4-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

What is the SMILES notation for diethyl (4R,6R,7S)-2-amino-1-(2-fluorophenyl)-4-(4-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

The canonical SMILES for diethyl (4R,6R,7S)-2-amino-1-(2-fluorophenyl)-4-(4-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is CCOC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3)C2)[C@H]1c1ccc(F)cc1.

What is the InChIKey of diethyl (4R,6R,7S)-2-amino-1-(2-fluorophenyl)-4-(4-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

The InChIKey is ONAYFLBFDMXOEG-GDKKVTFASA-N. The full InChI is InChI=1S/C33H30F2N2O5/c1-3-41-32(39)27-22(19-10-6-5-7-11-19)18-25-28(30(27)38)26(20-14-16-21(34)17-15-20)29(33(40)42-4-2)31(36)37(25)24-13-9-8-12-23(24)35/h5-17,22,26-27H,3-4,18,36H2,1-2H3/t22-,26-,27-/m1/s1.

What are the key properties of diethyl (4R,6R,7S)-2-amino-1-(2-fluorophenyl)-4-(4-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

diethyl (4R,6R,7S)-2-amino-1-(2-fluorophenyl)-4-(4-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate has a molecular weight of 572.61 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (4R,6R,7S)-2-amino-1-(2-fluorophenyl)-4-(4-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is sourced from PubChem (CID 98398478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).