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

C28H28FNO3 — CID 1360375

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

cyclopentyl (4R,7S)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1360375) has the molecular formula C28H28FNO3 and a molecular weight of 445.53 g/mol. Its IUPAC name is cyclopentyl (4R,7S)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: cyclopentyl (4R,7S)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1360375
• Molecular Formula: C28H28FNO3
• Molecular Weight: 445.53 g/mol
• Exact Mass: 445.21
• IUPAC Name: cyclopentyl (4R,7S)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc(F)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1
• InChI: InChI=1S/C28H28FNO3/c1-17-25(28(32)33-22-12-5-6-13-22)26(19-10-7-11-21(29)14-19)27-23(30-17)15-20(16-24(27)31)18-8-3-2-4-9-18/h2-4,7-11,14,20,22,26,30H,5-6,12-13,15-16H2,1H3/t20-,26-/m0/s1
• InChIKey: BRXDEBWFHMZQRS-FNZWTVRRSA-N
• XLogP: 5.67
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.53
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of cyclopentyl (4R,7S)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1360375) is cyclopentyl (4R,7S)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for cyclopentyl (4R,7S)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc(F)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1.

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

The InChIKey is BRXDEBWFHMZQRS-FNZWTVRRSA-N. The full InChI is InChI=1S/C28H28FNO3/c1-17-25(28(32)33-22-12-5-6-13-22)26(19-10-7-11-21(29)14-19)27-23(30-17)15-20(16-24(27)31)18-8-3-2-4-9-18/h2-4,7-11,14,20,22,26,30H,5-6,12-13,15-16H2,1H3/t20-,26-/m0/s1.

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

cyclopentyl (4R,7S)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 445.53 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (4R,7S)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1360375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).