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

C29H26FNO5 — CID 1307414

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

(4-methoxyphenyl)methyl (4S,7R)-7-(4-fluorophenyl)-4-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1307414) has the molecular formula C29H26FNO5 and a molecular weight of 487.53 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (4S,7R)-7-(4-fluorophenyl)-4-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (4S,7R)-7-(4-fluorophenyl)-4-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1307414
• Molecular Formula: C29H26FNO5
• Molecular Weight: 487.53 g/mol
• Exact Mass: 487.18
• IUPAC Name: (4-methoxyphenyl)methyl (4S,7R)-7-(4-fluorophenyl)-4-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(F)cc4)C3)[C@@H]2c2ccco2)cc1
• InChI: InChI=1S/C29H26FNO5/c1-17-26(29(33)36-16-18-5-11-22(34-2)12-6-18)28(25-4-3-13-35-25)27-23(31-17)14-20(15-24(27)32)19-7-9-21(30)10-8-19/h3-13,20,28,31H,14-16H2,1-2H3/t20-,28-/m1/s1
• InChIKey: QFPIYYUWRBKCSW-PIIWDFAUSA-N
• XLogP: 5.53
• TPSA: 77.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.53
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4-methoxyphenyl)methyl (4S,7R)-7-(4-fluorophenyl)-4-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1307414) is (4-methoxyphenyl)methyl (4S,7R)-7-(4-fluorophenyl)-4-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for (4-methoxyphenyl)methyl (4S,7R)-7-(4-fluorophenyl)-4-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(F)cc4)C3)[C@@H]2c2ccco2)cc1.

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

The InChIKey is QFPIYYUWRBKCSW-PIIWDFAUSA-N. The full InChI is InChI=1S/C29H26FNO5/c1-17-26(29(33)36-16-18-5-11-22(34-2)12-6-18)28(25-4-3-13-35-25)27-23(31-17)14-20(15-24(27)32)19-7-9-21(30)10-8-19/h3-13,20,28,31H,14-16H2,1-2H3/t20-,28-/m1/s1.

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

(4-methoxyphenyl)methyl (4S,7R)-7-(4-fluorophenyl)-4-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 487.53 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (4S,7R)-7-(4-fluorophenyl)-4-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1307414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).