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

C30H26FN3O5 — CID 98398954

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

dimethyl (4R,6R,7R)-2-amino-1-(4-fluorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (PubChem CID 98398954) has the molecular formula C30H26FN3O5 and a molecular weight of 527.55 g/mol. Its IUPAC name is dimethyl (4R,6R,7R)-2-amino-1-(4-fluorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (4R,6R,7R)-2-amino-1-(4-fluorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• PubChem CID: 98398954
• Molecular Formula: C30H26FN3O5
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.19
• IUPAC Name: dimethyl (4R,6R,7R)-2-amino-1-(4-fluorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• SMILES: COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@H]1c1cccnc1
• InChI: InChI=1S/C30H26FN3O5/c1-38-29(36)24-21(17-7-4-3-5-8-17)15-22-25(27(24)35)23(18-9-6-14-33-16-18)26(30(37)39-2)28(32)34(22)20-12-10-19(31)11-13-20/h3-14,16,21,23-24H,15,32H2,1-2H3/t21-,23+,24+/m0/s1
• InChIKey: PBJHFGIUVIGZED-QPTUXGOLSA-N
• XLogP: 3.97
• TPSA: 111.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of dimethyl (4R,6R,7R)-2-amino-1-(4-fluorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (CID 98398954) is dimethyl (4R,6R,7R)-2-amino-1-(4-fluorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

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

The canonical SMILES for dimethyl (4R,6R,7R)-2-amino-1-(4-fluorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@H]1c1cccnc1.

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

The InChIKey is PBJHFGIUVIGZED-QPTUXGOLSA-N. The full InChI is InChI=1S/C30H26FN3O5/c1-38-29(36)24-21(17-7-4-3-5-8-17)15-22-25(27(24)35)23(18-9-6-14-33-16-18)26(30(37)39-2)28(32)34(22)20-12-10-19(31)11-13-20/h3-14,16,21,23-24H,15,32H2,1-2H3/t21-,23+,24+/m0/s1.

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

dimethyl (4R,6R,7R)-2-amino-1-(4-fluorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate has a molecular weight of 527.55 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (4R,6R,7R)-2-amino-1-(4-fluorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is sourced from PubChem (CID 98398954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).