methyl (4S,7R)-7-(4-fluorophenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C25H24FNO3 — CID 1305018

About methyl (4S,7R)-7-(4-fluorophenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

methyl (4S,7R)-7-(4-fluorophenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1305018) has the molecular formula C25H24FNO3 and a molecular weight of 405.47 g/mol. Its IUPAC name is methyl (4S,7R)-7-(4-fluorophenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4S,7R)-7-(4-fluorophenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1305018
• Molecular Formula: C25H24FNO3
• Molecular Weight: 405.47 g/mol
• Exact Mass: 405.17
• IUPAC Name: methyl (4S,7R)-7-(4-fluorophenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1cccc(C)c1
• InChI: InChI=1S/C25H24FNO3/c1-14-5-4-6-17(11-14)23-22(25(29)30-3)15(2)27-20-12-18(13-21(28)24(20)23)16-7-9-19(26)10-8-16/h4-11,18,23,27H,12-13H2,1-3H3/t18-,23-/m1/s1
• InChIKey: CXSRLEMNJRYGPP-WZONZLPQSA-N
• XLogP: 4.67
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.47
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (4S,7R)-7-(4-fluorophenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of methyl (4S,7R)-7-(4-fluorophenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1305018) is methyl (4S,7R)-7-(4-fluorophenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for methyl (4S,7R)-7-(4-fluorophenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for methyl (4S,7R)-7-(4-fluorophenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1cccc(C)c1.

What is the InChIKey of methyl (4S,7R)-7-(4-fluorophenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is CXSRLEMNJRYGPP-WZONZLPQSA-N. The full InChI is InChI=1S/C25H24FNO3/c1-14-5-4-6-17(11-14)23-22(25(29)30-3)15(2)27-20-12-18(13-21(28)24(20)23)16-7-9-19(26)10-8-16/h4-11,18,23,27H,12-13H2,1-3H3/t18-,23-/m1/s1.

What are the key properties of methyl (4S,7R)-7-(4-fluorophenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

methyl (4S,7R)-7-(4-fluorophenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 405.47 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S,7R)-7-(4-fluorophenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1305018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).