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

C29H30FNO5 — CID 28850446

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

[(2S)-oxolan-2-yl]methyl (4R,7S)-7-(4-fluorophenyl)-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 28850446) has the molecular formula C29H30FNO5 and a molecular weight of 491.56 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl (4R,7S)-7-(4-fluorophenyl)-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-oxolan-2-yl]methyl (4R,7S)-7-(4-fluorophenyl)-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 28850446
• Molecular Formula: C29H30FNO5
• Molecular Weight: 491.56 g/mol
• Exact Mass: 491.21
• IUPAC Name: [(2S)-oxolan-2-yl]methyl (4R,7S)-7-(4-fluorophenyl)-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1
• InChI: InChI=1S/C29H30FNO5/c1-17-26(29(33)36-16-23-4-3-13-35-23)27(19-7-11-22(34-2)12-8-19)28-24(31-17)14-20(15-25(28)32)18-5-9-21(30)10-6-18/h5-12,20,23,27,31H,3-4,13-16H2,1-2H3/t20-,23-,27-/m0/s1
• InChIKey: CLBJMXQBANXGIU-XAXKJMDRSA-N
• XLogP: 4.92
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.56
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(2S)-oxolan-2-yl]methyl (4R,7S)-7-(4-fluorophenyl)-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 28850446) is [(2S)-oxolan-2-yl]methyl (4R,7S)-7-(4-fluorophenyl)-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for [(2S)-oxolan-2-yl]methyl (4R,7S)-7-(4-fluorophenyl)-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1.

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

The InChIKey is CLBJMXQBANXGIU-XAXKJMDRSA-N. The full InChI is InChI=1S/C29H30FNO5/c1-17-26(29(33)36-16-23-4-3-13-35-23)27(19-7-11-22(34-2)12-8-19)28-24(31-17)14-20(15-25(28)32)18-5-9-21(30)10-6-18/h5-12,20,23,27,31H,3-4,13-16H2,1-2H3/t20-,23-,27-/m0/s1.

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

[(2S)-oxolan-2-yl]methyl (4R,7S)-7-(4-fluorophenyl)-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 491.56 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-oxolan-2-yl]methyl (4R,7S)-7-(4-fluorophenyl)-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 28850446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).