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

C31H26F2N2O5 — CID 6559151

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

dimethyl (4R,6R,7S)-2-amino-1-(3-fluorophenyl)-4-(4-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (PubChem CID 6559151) has the molecular formula C31H26F2N2O5 and a molecular weight of 544.55 g/mol. Its IUPAC name is dimethyl (4R,6R,7S)-2-amino-1-(3-fluorophenyl)-4-(4-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (4R,6R,7S)-2-amino-1-(3-fluorophenyl)-4-(4-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• PubChem CID: 6559151
• Molecular Formula: C31H26F2N2O5
• Molecular Weight: 544.55 g/mol
• Exact Mass: 544.18
• IUPAC Name: dimethyl (4R,6R,7S)-2-amino-1-(3-fluorophenyl)-4-(4-fluorophenyl)-5-oxo-7-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](c3ccccc3)C2)[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C31H26F2N2O5/c1-39-30(37)25-22(17-7-4-3-5-8-17)16-23-26(28(25)36)24(18-11-13-19(32)14-12-18)27(31(38)40-2)29(34)35(23)21-10-6-9-20(33)15-21/h3-15,22,24-25H,16,34H2,1-2H3/t22-,24-,25-/m1/s1
• InChIKey: SDYKWOLDWQXINH-QLBJFCOMSA-N
• XLogP: 4.71
• TPSA: 98.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.55
LogP ≤ 5	4.71
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 (4R,6R,7S)-2-amino-1-(3-fluorophenyl)-4-(4-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

The IUPAC name of dimethyl (4R,6R,7S)-2-amino-1-(3-fluorophenyl)-4-(4-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (CID 6559151) is dimethyl (4R,6R,7S)-2-amino-1-(3-fluorophenyl)-4-(4-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

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

The canonical SMILES for dimethyl (4R,6R,7S)-2-amino-1-(3-fluorophenyl)-4-(4-fluorophenyl)-5-oxo-7-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](c3ccccc3)C2)[C@H]1c1ccc(F)cc1.

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

The InChIKey is SDYKWOLDWQXINH-QLBJFCOMSA-N. The full InChI is InChI=1S/C31H26F2N2O5/c1-39-30(37)25-22(17-7-4-3-5-8-17)16-23-26(28(25)36)24(18-11-13-19(32)14-12-18)27(31(38)40-2)29(34)35(23)21-10-6-9-20(33)15-21/h3-15,22,24-25H,16,34H2,1-2H3/t22-,24-,25-/m1/s1.

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

dimethyl (4R,6R,7S)-2-amino-1-(3-fluorophenyl)-4-(4-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate has a molecular weight of 544.55 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (4R,6R,7S)-2-amino-1-(3-fluorophenyl)-4-(4-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is sourced from PubChem (CID 6559151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).