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

C31H27FN2O5 — CID 51708475

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

dimethyl (4S,6R,7R)-2-amino-4-(4-fluorophenyl)-5-oxo-1,7-diphenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (PubChem CID 51708475) has the molecular formula C31H27FN2O5 and a molecular weight of 526.56 g/mol. Its IUPAC name is dimethyl (4S,6R,7R)-2-amino-4-(4-fluorophenyl)-5-oxo-1,7-diphenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (4S,6R,7R)-2-amino-4-(4-fluorophenyl)-5-oxo-1,7-diphenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• PubChem CID: 51708475
• Molecular Formula: C31H27FN2O5
• Molecular Weight: 526.56 g/mol
• Exact Mass: 526.19
• IUPAC Name: dimethyl (4S,6R,7R)-2-amino-4-(4-fluorophenyl)-5-oxo-1,7-diphenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• SMILES: COC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1
• InChI: InChI=1S/C31H27FN2O5/c1-38-30(36)25-22(18-9-5-3-6-10-18)17-23-26(28(25)35)24(19-13-15-20(32)16-14-19)27(31(37)39-2)29(33)34(23)21-11-7-4-8-12-21/h3-16,22,24-25H,17,33H2,1-2H3/t22-,24-,25+/m0/s1
• InChIKey: MOQVADOVDSQPPX-ZKMPZPQNSA-N
• XLogP: 4.57
• TPSA: 98.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.56
LogP ≤ 5	4.57
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-(4-fluorophenyl)-5-oxo-1,7-diphenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

The IUPAC name of dimethyl (4S,6R,7R)-2-amino-4-(4-fluorophenyl)-5-oxo-1,7-diphenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (CID 51708475) is dimethyl (4S,6R,7R)-2-amino-4-(4-fluorophenyl)-5-oxo-1,7-diphenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

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

The canonical SMILES for dimethyl (4S,6R,7R)-2-amino-4-(4-fluorophenyl)-5-oxo-1,7-diphenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is COC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1.

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

The InChIKey is MOQVADOVDSQPPX-ZKMPZPQNSA-N. The full InChI is InChI=1S/C31H27FN2O5/c1-38-30(36)25-22(18-9-5-3-6-10-18)17-23-26(28(25)35)24(19-13-15-20(32)16-14-19)27(31(37)39-2)29(33)34(23)21-11-7-4-8-12-21/h3-16,22,24-25H,17,33H2,1-2H3/t22-,24-,25+/m0/s1.

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

dimethyl (4S,6R,7R)-2-amino-4-(4-fluorophenyl)-5-oxo-1,7-diphenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate has a molecular weight of 526.56 g/mol, XLogP of 4.57, 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-(4-fluorophenyl)-5-oxo-1,7-diphenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is sourced from PubChem (CID 51708475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).