dimethyl (4S,6R,7R)-2-amino-1-(3-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate

C33H28F4N2O6 — CID 98066239

About dimethyl (4S,6R,7R)-2-amino-1-(3-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate

dimethyl (4S,6R,7R)-2-amino-1-(3-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (PubChem CID 98066239) has the molecular formula C33H28F4N2O6 and a molecular weight of 624.59 g/mol. Its IUPAC name is dimethyl (4S,6R,7R)-2-amino-1-(3-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (4S,6R,7R)-2-amino-1-(3-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• PubChem CID: 98066239
• Molecular Formula: C33H28F4N2O6
• Molecular Weight: 624.59 g/mol
• Exact Mass: 624.19
• IUPAC Name: dimethyl (4S,6R,7R)-2-amino-1-(3-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• SMILES: COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C33H28F4N2O6/c1-43-20-13-11-17(12-14-20)22-16-24-27(29(40)26(22)31(41)44-2)25(21-9-4-5-10-23(21)33(35,36)37)28(32(42)45-3)30(38)39(24)19-8-6-7-18(34)15-19/h4-15,22,25-26H,16,38H2,1-3H3/t22-,25-,26+/m0/s1
• InChIKey: SFZAADYGRHRXBF-UCGXPXSYSA-N
• XLogP: 5.60
• TPSA: 108.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.59
LogP ≤ 5	5.60
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 dimethyl (4S,6R,7R)-2-amino-1-(3-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

The IUPAC name of dimethyl (4S,6R,7R)-2-amino-1-(3-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (CID 98066239) is dimethyl (4S,6R,7R)-2-amino-1-(3-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

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

The canonical SMILES for dimethyl (4S,6R,7R)-2-amino-1-(3-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1C(F)(F)F.

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

The InChIKey is SFZAADYGRHRXBF-UCGXPXSYSA-N. The full InChI is InChI=1S/C33H28F4N2O6/c1-43-20-13-11-17(12-14-20)22-16-24-27(29(40)26(22)31(41)44-2)25(21-9-4-5-10-23(21)33(35,36)37)28(32(42)45-3)30(38)39(24)19-8-6-7-18(34)15-19/h4-15,22,25-26H,16,38H2,1-3H3/t22-,25-,26+/m0/s1.

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

dimethyl (4S,6R,7R)-2-amino-1-(3-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate has a molecular weight of 624.59 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (4S,6R,7R)-2-amino-1-(3-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is sourced from PubChem (CID 98066239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).