diethyl (4R,6R,7S)-2-amino-1-(2-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate

C33H32FN3O6 — CID 6558543

About diethyl (4R,6R,7S)-2-amino-1-(2-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate

diethyl (4R,6R,7S)-2-amino-1-(2-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (PubChem CID 6558543) has the molecular formula C33H32FN3O6 and a molecular weight of 585.63 g/mol. Its IUPAC name is diethyl (4R,6R,7S)-2-amino-1-(2-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (4R,6R,7S)-2-amino-1-(2-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• PubChem CID: 6558543
• Molecular Formula: C33H32FN3O6
• Molecular Weight: 585.63 g/mol
• Exact Mass: 585.23
• IUPAC Name: diethyl (4R,6R,7S)-2-amino-1-(2-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• SMILES: CCOC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@H]1c1cccnc1
• InChI: InChI=1S/C33H32FN3O6/c1-4-42-32(39)27-22(19-10-8-12-21(16-19)41-3)17-25-28(30(27)38)26(20-11-9-15-36-18-20)29(33(40)43-5-2)31(35)37(25)24-14-7-6-13-23(24)34/h6-16,18,22,26-27H,4-5,17,35H2,1-3H3/t22-,26-,27-/m1/s1
• InChIKey: WIVHDWYIXSYMES-GDKKVTFASA-N
• XLogP: 4.76
• TPSA: 121.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.63
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl (4R,6R,7S)-2-amino-1-(2-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

The IUPAC name of diethyl (4R,6R,7S)-2-amino-1-(2-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (CID 6558543) is diethyl (4R,6R,7S)-2-amino-1-(2-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

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

The canonical SMILES for diethyl (4R,6R,7S)-2-amino-1-(2-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is CCOC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@H]1c1cccnc1.

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

The InChIKey is WIVHDWYIXSYMES-GDKKVTFASA-N. The full InChI is InChI=1S/C33H32FN3O6/c1-4-42-32(39)27-22(19-10-8-12-21(16-19)41-3)17-25-28(30(27)38)26(20-11-9-15-36-18-20)29(33(40)43-5-2)31(35)37(25)24-14-7-6-13-23(24)34/h6-16,18,22,26-27H,4-5,17,35H2,1-3H3/t22-,26-,27-/m1/s1.

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

diethyl (4R,6R,7S)-2-amino-1-(2-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate has a molecular weight of 585.63 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (4R,6R,7S)-2-amino-1-(2-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is sourced from PubChem (CID 6558543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).