[(2S)-5-chloro-7-(8-methoxyquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-(8-methoxyquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone

C46H44Cl2N6O6 — CID 160897111

About [(2S)-5-chloro-7-(8-methoxyquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-(8-methoxyquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone

[(2S)-5-chloro-7-(8-methoxyquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-(8-methoxyquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone (PubChem CID 160897111) has the molecular formula C46H44Cl2N6O6 and a molecular weight of 847.80 g/mol. Its IUPAC name is [(2S)-5-chloro-7-(8-methoxyquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-(8-methoxyquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

• Compound Name: [(2S)-5-chloro-7-(8-methoxyquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-(8-methoxyquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
• PubChem CID: 160897111
• Molecular Formula: C46H44Cl2N6O6
• Molecular Weight: 847.80 g/mol
• Exact Mass: 846.27
• IUPAC Name: [(2S)-5-chloro-7-(8-methoxyquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-(8-methoxyquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
• SMILES: COc1cccc2c(-c3cc(Cl)cc4c3O[C@@H](C(=O)N3CCNCC3)C4)ccnc12.COc1cccc2c(-c3cc(Cl)cc4c3O[C@H](C(=O)N3CCNCC3)C4)ccnc12
• InChI: InChI=1S/2C23H22ClN3O3/c2*1-29-19-4-2-3-17-16(5-6-26-21(17)19)18-13-15(24)11-14-12-20(30-22(14)18)23(28)27-9-7-25-8-10-27/h2*2-6,11,13,20,25H,7-10,12H2,1H3/t2*20-/m10/s1
• InChIKey: SPAGEMZNLDXGLM-ZCLATKBISA-N
• XLogP: 6.60
• TPSA: 127.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.80
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-chloro-7-(8-methoxyquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-(8-methoxyquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?

The IUPAC name of [(2S)-5-chloro-7-(8-methoxyquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-(8-methoxyquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone (CID 160897111) is [(2S)-5-chloro-7-(8-methoxyquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-(8-methoxyquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone.

What is the SMILES notation for [(2S)-5-chloro-7-(8-methoxyquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-(8-methoxyquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?

The canonical SMILES for [(2S)-5-chloro-7-(8-methoxyquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-(8-methoxyquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone is COc1cccc2c(-c3cc(Cl)cc4c3O[C@@H](C(=O)N3CCNCC3)C4)ccnc12.COc1cccc2c(-c3cc(Cl)cc4c3O[C@H](C(=O)N3CCNCC3)C4)ccnc12.

What is the InChIKey of [(2S)-5-chloro-7-(8-methoxyquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-(8-methoxyquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?

The InChIKey is SPAGEMZNLDXGLM-ZCLATKBISA-N. The full InChI is InChI=1S/2C23H22ClN3O3/c2*1-29-19-4-2-3-17-16(5-6-26-21(17)19)18-13-15(24)11-14-12-20(30-22(14)18)23(28)27-9-7-25-8-10-27/h2*2-6,11,13,20,25H,7-10,12H2,1H3/t2*20-/m10/s1.

What are the key properties of [(2S)-5-chloro-7-(8-methoxyquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-(8-methoxyquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?

[(2S)-5-chloro-7-(8-methoxyquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-(8-methoxyquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone has a molecular weight of 847.80 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-5-chloro-7-(8-methoxyquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-(8-methoxyquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 160897111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).