[5-chloro-7-(6-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone

C22H19ClFN3O2 — CID 159326964

IUPAC[5-chloro-7-(6-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
SMILESO=C(C1Cc2cc(Cl)cc(-c3ccnc4ccc(F)cc34)c2O1)N1CCNCC1
InChIInChI=1S/C22H19ClFN3O2/c23-14-9-13-10-20(22(28)27-7-5-25-6-8-27)29-21(13)18(11-14)16-3-4-26-19-2-1-15(24)12-17(16)19/h1-4,9,11-12,20,25H,5-8,10H2
InChIKeyLEMGYKATAJFEKA-UHFFFAOYSA-N
MW411.86 g/mol
LogP3.43
Rot. Bonds2

About [5-chloro-7-(6-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone

[5-chloro-7-(6-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone (PubChem CID 159326964) has the molecular formula C22H19ClFN3O2 and a molecular weight of 411.86 g/mol. Its IUPAC name is [5-chloro-7-(6-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[5-chloro-7-(6-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
PubChem CID159326964
Molecular FormulaC22H19ClFN3O2
Molecular Weight411.86 g/mol
Exact Mass411.11
IUPAC Name[5-chloro-7-(6-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
SMILESO=C(C1Cc2cc(Cl)cc(-c3ccnc4ccc(F)cc34)c2O1)N1CCNCC1
InChIInChI=1S/C22H19ClFN3O2/c23-14-9-13-10-20(22(28)27-7-5-25-6-8-27)29-21(13)18(11-14)16-3-4-26-19-2-1-15(24)12-17(16)19/h1-4,9,11-12,20,25H,5-8,10H2
InChIKeyLEMGYKATAJFEKA-UHFFFAOYSA-N
XLogP3.43
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.86
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-7-(6-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?
The IUPAC name of [5-chloro-7-(6-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone (CID 159326964) is [5-chloro-7-(6-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [5-chloro-7-(6-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [5-chloro-7-(6-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone is O=C(C1Cc2cc(Cl)cc(-c3ccnc4ccc(F)cc34)c2O1)N1CCNCC1.
What is the InChIKey of [5-chloro-7-(6-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?
The InChIKey is LEMGYKATAJFEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O2/c23-14-9-13-10-20(22(28)27-7-5-25-6-8-27)29-21(13)18(11-14)16-3-4-26-19-2-1-15(24)12-17(16)19/h1-4,9,11-12,20,25H,5-8,10H2.
What are the key properties of [5-chloro-7-(6-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?
[5-chloro-7-(6-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone has a molecular weight of 411.86 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-7-(6-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 159326964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).