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

C34H32F2N2O6 — CID 98066252

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

diethyl (4S,6S,7R)-2-amino-1,4-bis(2-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (PubChem CID 98066252) has the molecular formula C34H32F2N2O6 and a molecular weight of 602.63 g/mol. Its IUPAC name is diethyl (4S,6S,7R)-2-amino-1,4-bis(2-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (4S,6S,7R)-2-amino-1,4-bis(2-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• PubChem CID: 98066252
• Molecular Formula: C34H32F2N2O6
• Molecular Weight: 602.63 g/mol
• Exact Mass: 602.22
• IUPAC Name: diethyl (4S,6S,7R)-2-amino-1,4-bis(2-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-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](c3cccc(OC)c3)C2)[C@@H]1c1ccccc1F
• InChI: InChI=1S/C34H32F2N2O6/c1-4-43-33(40)28-22(19-11-10-12-20(17-19)42-3)18-26-29(31(28)39)27(21-13-6-7-14-23(21)35)30(34(41)44-5-2)32(37)38(26)25-16-9-8-15-24(25)36/h6-17,22,27-28H,4-5,18,37H2,1-3H3/t22-,27-,28-/m0/s1
• InChIKey: JSLFCUFWBINBPF-FAQZDJIUSA-N
• XLogP: 5.50
• TPSA: 108.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.63
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of diethyl (4S,6S,7R)-2-amino-1,4-bis(2-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (CID 98066252) is diethyl (4S,6S,7R)-2-amino-1,4-bis(2-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

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

The canonical SMILES for diethyl (4S,6S,7R)-2-amino-1,4-bis(2-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-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](c3cccc(OC)c3)C2)[C@@H]1c1ccccc1F.

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

The InChIKey is JSLFCUFWBINBPF-FAQZDJIUSA-N. The full InChI is InChI=1S/C34H32F2N2O6/c1-4-43-33(40)28-22(19-11-10-12-20(17-19)42-3)18-26-29(31(28)39)27(21-13-6-7-14-23(21)35)30(34(41)44-5-2)32(37)38(26)25-16-9-8-15-24(25)36/h6-17,22,27-28H,4-5,18,37H2,1-3H3/t22-,27-,28-/m0/s1.

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

diethyl (4S,6S,7R)-2-amino-1,4-bis(2-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate has a molecular weight of 602.63 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (4S,6S,7R)-2-amino-1,4-bis(2-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is sourced from PubChem (CID 98066252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).