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

C46H44Cl2N6O6 — CID 158093362

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

[(2S)-5-chloro-7-[7-(hydroxymethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-[7-(hydroxymethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone (PubChem CID 158093362) has the molecular formula C46H44Cl2N6O6 and a molecular weight of 847.80 g/mol. Its IUPAC name is [(2S)-5-chloro-7-[7-(hydroxymethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-[7-(hydroxymethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

• Compound Name: [(2S)-5-chloro-7-[7-(hydroxymethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-[7-(hydroxymethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
• PubChem CID: 158093362
• Molecular Formula: C46H44Cl2N6O6
• Molecular Weight: 847.80 g/mol
• Exact Mass: 846.27
• IUPAC Name: [(2S)-5-chloro-7-[7-(hydroxymethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-[7-(hydroxymethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
• SMILES: O=C([C@@H]1Cc2cc(Cl)cc(-c3ccnc4cc(CO)ccc34)c2O1)N1CCNCC1.O=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4cc(CO)ccc34)c2O1)N1CCNCC1
• InChI: InChI=1S/2C23H22ClN3O3/c2*24-16-10-15-11-21(23(29)27-7-5-25-6-8-27)30-22(15)19(12-16)17-3-4-26-20-9-14(13-28)1-2-18(17)20/h2*1-4,9-10,12,21,25,28H,5-8,11,13H2/t2*21-/m10/s1
• InChIKey: FOJKJMHCFILYNC-FUAXNEBDSA-N
• XLogP: 5.57
• TPSA: 149.38 Ų
• H-Bond Donors: 4
• 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	5.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(2S)-5-chloro-7-[7-(hydroxymethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-[7-(hydroxymethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone (CID 158093362) is [(2S)-5-chloro-7-[7-(hydroxymethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-[7-(hydroxymethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone.

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

The canonical SMILES for [(2S)-5-chloro-7-[7-(hydroxymethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-[7-(hydroxymethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone is O=C([C@@H]1Cc2cc(Cl)cc(-c3ccnc4cc(CO)ccc34)c2O1)N1CCNCC1.O=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4cc(CO)ccc34)c2O1)N1CCNCC1.

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

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

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

[(2S)-5-chloro-7-[7-(hydroxymethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-[7-(hydroxymethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone has a molecular weight of 847.80 g/mol, XLogP of 5.57, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-5-chloro-7-[7-(hydroxymethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-[7-(hydroxymethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 158093362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).