oxan-4-yl (4S,7R)-4-(8-fluoroquinolin-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C32H31FN2O5 — CID 177361209

About oxan-4-yl (4S,7R)-4-(8-fluoroquinolin-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

oxan-4-yl (4S,7R)-4-(8-fluoroquinolin-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 177361209) has the molecular formula C32H31FN2O5 and a molecular weight of 542.61 g/mol. Its IUPAC name is oxan-4-yl (4S,7R)-4-(8-fluoroquinolin-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: oxan-4-yl (4S,7R)-4-(8-fluoroquinolin-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 177361209
• Molecular Formula: C32H31FN2O5
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.22
• IUPAC Name: oxan-4-yl (4S,7R)-4-(8-fluoroquinolin-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCOCC1)[C@H]2c1ccnc2c(F)cccc12
• InChI: InChI=1S/C32H31FN2O5/c1-18-28(32(37)40-20-11-14-39-15-12-20)29(22-10-13-34-31-23(22)7-5-8-24(31)33)30-25(35-18)16-19(17-26(30)36)21-6-3-4-9-27(21)38-2/h3-10,13,19-20,29,35H,11-12,14-17H2,1-2H3/t19-,29-/m1/s1
• InChIKey: MSQIBZLPZOCCGE-SONOPUAISA-N
• XLogP: 5.47
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of oxan-4-yl (4S,7R)-4-(8-fluoroquinolin-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 177361209) is oxan-4-yl (4S,7R)-4-(8-fluoroquinolin-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for oxan-4-yl (4S,7R)-4-(8-fluoroquinolin-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCOCC1)[C@H]2c1ccnc2c(F)cccc12.

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

The InChIKey is MSQIBZLPZOCCGE-SONOPUAISA-N. The full InChI is InChI=1S/C32H31FN2O5/c1-18-28(32(37)40-20-11-14-39-15-12-20)29(22-10-13-34-31-23(22)7-5-8-24(31)33)30-25(35-18)16-19(17-26(30)36)21-6-3-4-9-27(21)38-2/h3-10,13,19-20,29,35H,11-12,14-17H2,1-2H3/t19-,29-/m1/s1.

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

oxan-4-yl (4S,7R)-4-(8-fluoroquinolin-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 542.61 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for oxan-4-yl (4S,7R)-4-(8-fluoroquinolin-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 177361209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).