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

C24H20ClF2NO3 — CID 1305246

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

methyl (4R,7S)-4-(2-chloro-6-fluorophenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1305246) has the molecular formula C24H20ClF2NO3 and a molecular weight of 443.88 g/mol. Its IUPAC name is methyl (4R,7S)-4-(2-chloro-6-fluorophenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4R,7S)-4-(2-chloro-6-fluorophenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1305246
• Molecular Formula: C24H20ClF2NO3
• Molecular Weight: 443.88 g/mol
• Exact Mass: 443.11
• IUPAC Name: methyl (4R,7S)-4-(2-chloro-6-fluorophenyl)-7-(4-fluorophenyl)-2-methyl-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]1c1c(F)cccc1Cl
• InChI: InChI=1S/C24H20ClF2NO3/c1-12-20(24(30)31-2)23(21-16(25)4-3-5-17(21)27)22-18(28-12)10-14(11-19(22)29)13-6-8-15(26)9-7-13/h3-9,14,23,28H,10-11H2,1-2H3/t14-,23+/m0/s1
• InChIKey: CCPSBZYGMFJUEL-LFVRLGFBSA-N
• XLogP: 5.15
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.88
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of methyl (4R,7S)-4-(2-chloro-6-fluorophenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1305246) is methyl (4R,7S)-4-(2-chloro-6-fluorophenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for methyl (4R,7S)-4-(2-chloro-6-fluorophenyl)-7-(4-fluorophenyl)-2-methyl-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]1c1c(F)cccc1Cl.

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

The InChIKey is CCPSBZYGMFJUEL-LFVRLGFBSA-N. The full InChI is InChI=1S/C24H20ClF2NO3/c1-12-20(24(30)31-2)23(21-16(25)4-3-5-17(21)27)22-18(28-12)10-14(11-19(22)29)13-6-8-15(26)9-7-13/h3-9,14,23,28H,10-11H2,1-2H3/t14-,23+/m0/s1.

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

methyl (4R,7S)-4-(2-chloro-6-fluorophenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 443.88 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R,7S)-4-(2-chloro-6-fluorophenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1305246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).