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

C30H32FNO6 — CID 28851600

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

[(2R)-oxolan-2-yl]methyl (4R,7S)-4-(2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 28851600) has the molecular formula C30H32FNO6 and a molecular weight of 521.59 g/mol. Its IUPAC name is [(2R)-oxolan-2-yl]methyl (4R,7S)-4-(2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: [(2R)-oxolan-2-yl]methyl (4R,7S)-4-(2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 28851600
• Molecular Formula: C30H32FNO6
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.22
• IUPAC Name: [(2R)-oxolan-2-yl]methyl (4R,7S)-4-(2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1ccc(OC)c([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c1
• InChI: InChI=1S/C30H32FNO6/c1-17-27(30(34)38-16-22-5-4-12-37-22)28(23-15-21(35-2)10-11-26(23)36-3)29-24(32-17)13-19(14-25(29)33)18-6-8-20(31)9-7-18/h6-11,15,19,22,28,32H,4-5,12-14,16H2,1-3H3/t19-,22+,28-/m0/s1
• InChIKey: BDKZTGMDFCJXSS-AZCYMXHYSA-N
• XLogP: 4.93
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(2R)-oxolan-2-yl]methyl (4R,7S)-4-(2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 28851600) is [(2R)-oxolan-2-yl]methyl (4R,7S)-4-(2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for [(2R)-oxolan-2-yl]methyl (4R,7S)-4-(2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccc(OC)c([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c1.

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

The InChIKey is BDKZTGMDFCJXSS-AZCYMXHYSA-N. The full InChI is InChI=1S/C30H32FNO6/c1-17-27(30(34)38-16-22-5-4-12-37-22)28(23-15-21(35-2)10-11-26(23)36-3)29-24(32-17)13-19(14-25(29)33)18-6-8-20(31)9-7-18/h6-11,15,19,22,28,32H,4-5,12-14,16H2,1-3H3/t19-,22+,28-/m0/s1.

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

[(2R)-oxolan-2-yl]methyl (4R,7S)-4-(2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 521.59 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-oxolan-2-yl]methyl (4R,7S)-4-(2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 28851600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).