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

C34H32ClFN2O6 — CID 98064744

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

diethyl (4S,6R,7R)-2-amino-4-(3-chlorophenyl)-1-(4-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (PubChem CID 98064744) has the molecular formula C34H32ClFN2O6 and a molecular weight of 619.09 g/mol. Its IUPAC name is diethyl (4S,6R,7R)-2-amino-4-(3-chlorophenyl)-1-(4-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (4S,6R,7R)-2-amino-4-(3-chlorophenyl)-1-(4-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• PubChem CID: 98064744
• Molecular Formula: C34H32ClFN2O6
• Molecular Weight: 619.09 g/mol
• Exact Mass: 618.19
• IUPAC Name: diethyl (4S,6R,7R)-2-amino-4-(3-chlorophenyl)-1-(4-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• SMILES: CCOC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1cccc(Cl)c1
• InChI: InChI=1S/C34H32ClFN2O6/c1-4-43-33(40)28-25(19-8-7-11-24(17-19)42-3)18-26-29(31(28)39)27(20-9-6-10-21(35)16-20)30(34(41)44-5-2)32(37)38(26)23-14-12-22(36)13-15-23/h6-17,25,27-28H,4-5,18,37H2,1-3H3/t25-,27-,28+/m0/s1
• InChIKey: PZCUADRAEPAXCY-RZDMPUFOSA-N
• XLogP: 6.01
• 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	619.09
LogP ≤ 5	6.01
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,6R,7R)-2-amino-4-(3-chlorophenyl)-1-(4-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

The IUPAC name of diethyl (4S,6R,7R)-2-amino-4-(3-chlorophenyl)-1-(4-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (CID 98064744) is diethyl (4S,6R,7R)-2-amino-4-(3-chlorophenyl)-1-(4-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

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

The canonical SMILES for diethyl (4S,6R,7R)-2-amino-4-(3-chlorophenyl)-1-(4-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is CCOC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1cccc(Cl)c1.

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

The InChIKey is PZCUADRAEPAXCY-RZDMPUFOSA-N. The full InChI is InChI=1S/C34H32ClFN2O6/c1-4-43-33(40)28-25(19-8-7-11-24(17-19)42-3)18-26-29(31(28)39)27(20-9-6-10-21(35)16-20)30(34(41)44-5-2)32(37)38(26)23-14-12-22(36)13-15-23/h6-17,25,27-28H,4-5,18,37H2,1-3H3/t25-,27-,28+/m0/s1.

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

diethyl (4S,6R,7R)-2-amino-4-(3-chlorophenyl)-1-(4-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate has a molecular weight of 619.09 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (4S,6R,7R)-2-amino-4-(3-chlorophenyl)-1-(4-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is sourced from PubChem (CID 98064744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).