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

C23H22FNO3S — CID 51408860

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

methyl (4R,7R)-7-(4-fluorophenyl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 51408860) has the molecular formula C23H22FNO3S and a molecular weight of 411.50 g/mol. Its IUPAC name is methyl (4R,7R)-7-(4-fluorophenyl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4R,7R)-7-(4-fluorophenyl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 51408860
• Molecular Formula: C23H22FNO3S
• Molecular Weight: 411.50 g/mol
• Exact Mass: 411.13
• IUPAC Name: methyl (4R,7R)-7-(4-fluorophenyl)-2-methyl-4-(5-methylthiophen-2-yl)-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]1c1ccc(C)s1
• InChI: InChI=1S/C23H22FNO3S/c1-12-4-9-19(29-12)22-20(23(27)28-3)13(2)25-17-10-15(11-18(26)21(17)22)14-5-7-16(24)8-6-14/h4-9,15,22,25H,10-11H2,1-3H3/t15-,22+/m1/s1
• InChIKey: CSMXMKZRGCTLGI-QRQCRPRQSA-N
• XLogP: 4.73
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.50
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl (4R,7R)-7-(4-fluorophenyl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 51408860) is methyl (4R,7R)-7-(4-fluorophenyl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for methyl (4R,7R)-7-(4-fluorophenyl)-2-methyl-4-(5-methylthiophen-2-yl)-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]1c1ccc(C)s1.

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

The InChIKey is CSMXMKZRGCTLGI-QRQCRPRQSA-N. The full InChI is InChI=1S/C23H22FNO3S/c1-12-4-9-19(29-12)22-20(23(27)28-3)13(2)25-17-10-15(11-18(26)21(17)22)14-5-7-16(24)8-6-14/h4-9,15,22,25H,10-11H2,1-3H3/t15-,22+/m1/s1.

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

methyl (4R,7R)-7-(4-fluorophenyl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R,7R)-7-(4-fluorophenyl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 51408860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).