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

C31H26F2N2O5 — CID 4916382

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

dimethyl 2-amino-1,4-bis(2-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (PubChem CID 4916382) has the molecular formula C31H26F2N2O5 and a molecular weight of 544.55 g/mol. Its IUPAC name is dimethyl 2-amino-1,4-bis(2-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-amino-1,4-bis(2-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• PubChem CID: 4916382
• Molecular Formula: C31H26F2N2O5
• Molecular Weight: 544.55 g/mol
• Exact Mass: 544.18
• IUPAC Name: dimethyl 2-amino-1,4-bis(2-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• SMILES: COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)C(C(=O)OC)C(c3ccccc3)C2)C1c1ccccc1F
• InChI: InChI=1S/C31H26F2N2O5/c1-39-30(37)25-19(17-10-4-3-5-11-17)16-23-26(28(25)36)24(18-12-6-7-13-20(18)32)27(31(38)40-2)29(34)35(23)22-15-9-8-14-21(22)33/h3-15,19,24-25H,16,34H2,1-2H3
• InChIKey: CDGATFOVDDZBPE-UHFFFAOYSA-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 2-amino-1,4-bis(2-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

The IUPAC name of dimethyl 2-amino-1,4-bis(2-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (CID 4916382) is dimethyl 2-amino-1,4-bis(2-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

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

The canonical SMILES for dimethyl 2-amino-1,4-bis(2-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)C(C(=O)OC)C(c3ccccc3)C2)C1c1ccccc1F.

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

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

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

dimethyl 2-amino-1,4-bis(2-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 2-amino-1,4-bis(2-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is sourced from PubChem (CID 4916382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).