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

C28H27F2NO3 — CID 1306897

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

cyclopentyl (4S,7S)-4-(2-fluorophenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1306897) has the molecular formula C28H27F2NO3 and a molecular weight of 463.52 g/mol. Its IUPAC name is cyclopentyl (4S,7S)-4-(2-fluorophenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: cyclopentyl (4S,7S)-4-(2-fluorophenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1306897
• Molecular Formula: C28H27F2NO3
• Molecular Weight: 463.52 g/mol
• Exact Mass: 463.20
• IUPAC Name: cyclopentyl (4S,7S)-4-(2-fluorophenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2F)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1
• InChI: InChI=1S/C28H27F2NO3/c1-16-25(28(33)34-20-6-2-3-7-20)26(21-8-4-5-9-22(21)30)27-23(31-16)14-18(15-24(27)32)17-10-12-19(29)13-11-17/h4-5,8-13,18,20,26,31H,2-3,6-7,14-15H2,1H3/t18-,26+/m0/s1
• InChIKey: LDVUGYYIZARWCZ-HFJWLAOPSA-N
• XLogP: 5.81
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.52
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of cyclopentyl (4S,7S)-4-(2-fluorophenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1306897) is cyclopentyl (4S,7S)-4-(2-fluorophenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for cyclopentyl (4S,7S)-4-(2-fluorophenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2F)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1.

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

The InChIKey is LDVUGYYIZARWCZ-HFJWLAOPSA-N. The full InChI is InChI=1S/C28H27F2NO3/c1-16-25(28(33)34-20-6-2-3-7-20)26(21-8-4-5-9-22(21)30)27-23(31-16)14-18(15-24(27)32)17-10-12-19(29)13-11-17/h4-5,8-13,18,20,26,31H,2-3,6-7,14-15H2,1H3/t18-,26+/m0/s1.

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

cyclopentyl (4S,7S)-4-(2-fluorophenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 463.52 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (4S,7S)-4-(2-fluorophenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1306897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).