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

C32H26F4N2O5 — CID 98067721

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

dimethyl (4S,6R,7R)-2-amino-4-(2-fluorophenyl)-5-oxo-7-phenyl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (PubChem CID 98067721) has the molecular formula C32H26F4N2O5 and a molecular weight of 594.56 g/mol. Its IUPAC name is dimethyl (4S,6R,7R)-2-amino-4-(2-fluorophenyl)-5-oxo-7-phenyl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (4S,6R,7R)-2-amino-4-(2-fluorophenyl)-5-oxo-7-phenyl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• PubChem CID: 98067721
• Molecular Formula: C32H26F4N2O5
• Molecular Weight: 594.56 g/mol
• Exact Mass: 594.18
• IUPAC Name: dimethyl (4S,6R,7R)-2-amino-4-(2-fluorophenyl)-5-oxo-7-phenyl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• SMILES: COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1F
• InChI: InChI=1S/C32H26F4N2O5/c1-42-30(40)25-21(17-9-4-3-5-10-17)16-23-26(28(25)39)24(20-13-6-7-14-22(20)33)27(31(41)43-2)29(37)38(23)19-12-8-11-18(15-19)32(34,35)36/h3-15,21,24-25H,16,37H2,1-2H3/t21-,24-,25+/m0/s1
• InChIKey: ZJEFGNCWTDJDHJ-GVXSCFBNSA-N
• XLogP: 5.59
• TPSA: 98.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.56
LogP ≤ 5	5.59
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 dimethyl (4S,6R,7R)-2-amino-4-(2-fluorophenyl)-5-oxo-7-phenyl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

The IUPAC name of dimethyl (4S,6R,7R)-2-amino-4-(2-fluorophenyl)-5-oxo-7-phenyl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (CID 98067721) is dimethyl (4S,6R,7R)-2-amino-4-(2-fluorophenyl)-5-oxo-7-phenyl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

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

The canonical SMILES for dimethyl (4S,6R,7R)-2-amino-4-(2-fluorophenyl)-5-oxo-7-phenyl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1F.

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

The InChIKey is ZJEFGNCWTDJDHJ-GVXSCFBNSA-N. The full InChI is InChI=1S/C32H26F4N2O5/c1-42-30(40)25-21(17-9-4-3-5-10-17)16-23-26(28(25)39)24(20-13-6-7-14-22(20)33)27(31(41)43-2)29(37)38(23)19-12-8-11-18(15-19)32(34,35)36/h3-15,21,24-25H,16,37H2,1-2H3/t21-,24-,25+/m0/s1.

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

dimethyl (4S,6R,7R)-2-amino-4-(2-fluorophenyl)-5-oxo-7-phenyl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate has a molecular weight of 594.56 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (4S,6R,7R)-2-amino-4-(2-fluorophenyl)-5-oxo-7-phenyl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is sourced from PubChem (CID 98067721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).