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

C44H40Cl2N6O4 — CID 158212395

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

[(2S)-5-chloro-7-quinolin-4-yl-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-quinolin-4-yl-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone (PubChem CID 158212395) has the molecular formula C44H40Cl2N6O4 and a molecular weight of 787.75 g/mol. Its IUPAC name is [(2S)-5-chloro-7-quinolin-4-yl-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-quinolin-4-yl-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

• Compound Name: [(2S)-5-chloro-7-quinolin-4-yl-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-quinolin-4-yl-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
• PubChem CID: 158212395
• Molecular Formula: C44H40Cl2N6O4
• Molecular Weight: 787.75 g/mol
• Exact Mass: 786.25
• IUPAC Name: [(2S)-5-chloro-7-quinolin-4-yl-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-quinolin-4-yl-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
• SMILES: O=C([C@@H]1Cc2cc(Cl)cc(-c3ccnc4ccccc34)c2O1)N1CCNCC1.O=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4ccccc34)c2O1)N1CCNCC1
• InChI: InChI=1S/2C22H20ClN3O2/c2*23-15-11-14-12-20(22(27)26-9-7-24-8-10-26)28-21(14)18(13-15)16-5-6-25-19-4-2-1-3-17(16)19/h2*1-6,11,13,20,24H,7-10,12H2/t2*20-/m10/s1
• InChIKey: GCFUSJZOEOEFOD-ZCLATKBISA-N
• XLogP: 6.58
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.75
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(2S)-5-chloro-7-quinolin-4-yl-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-quinolin-4-yl-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone (CID 158212395) is [(2S)-5-chloro-7-quinolin-4-yl-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-quinolin-4-yl-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone.

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

The canonical SMILES for [(2S)-5-chloro-7-quinolin-4-yl-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-quinolin-4-yl-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone is O=C([C@@H]1Cc2cc(Cl)cc(-c3ccnc4ccccc34)c2O1)N1CCNCC1.O=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4ccccc34)c2O1)N1CCNCC1.

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

The InChIKey is GCFUSJZOEOEFOD-ZCLATKBISA-N. The full InChI is InChI=1S/2C22H20ClN3O2/c2*23-15-11-14-12-20(22(27)26-9-7-24-8-10-26)28-21(14)18(13-15)16-5-6-25-19-4-2-1-3-17(16)19/h2*1-6,11,13,20,24H,7-10,12H2/t2*20-/m10/s1.

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

[(2S)-5-chloro-7-quinolin-4-yl-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-quinolin-4-yl-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone has a molecular weight of 787.75 g/mol, XLogP of 6.58, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-5-chloro-7-quinolin-4-yl-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-quinolin-4-yl-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 158212395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).