5-fluoro-8-[4-[4-(5-fluoro-1-benzofuran-3-yl)piperazin-1-yl]piperidin-1-yl]quinoline

C26H26F2N4O — CID 12004310

IUPAC5-fluoro-8-[4-[4-(5-fluoro-1-benzofuran-3-yl)piperazin-1-yl]piperidin-1-yl]quinoline
SMILESFc1ccc2occ(N3CCN(C4CCN(c5ccc(F)c6cccnc56)CC4)CC3)c2c1
InChIInChI=1S/C26H26F2N4O/c27-18-3-6-25-21(16-18)24(17-33-25)32-14-12-30(13-15-32)19-7-10-31(11-8-19)23-5-4-22(28)20-2-1-9-29-26(20)23/h1-6,9,16-17,19H,7-8,10-15H2
InChIKeyUSPHXJXCWSNCLT-UHFFFAOYSA-N
MW448.52 g/mol
LogP5.05
Rot. Bonds3

About 5-fluoro-8-[4-[4-(5-fluoro-1-benzofuran-3-yl)piperazin-1-yl]piperidin-1-yl]quinoline

5-fluoro-8-[4-[4-(5-fluoro-1-benzofuran-3-yl)piperazin-1-yl]piperidin-1-yl]quinoline (PubChem CID 12004310) has the molecular formula C26H26F2N4O and a molecular weight of 448.52 g/mol. Its IUPAC name is 5-fluoro-8-[4-[4-(5-fluoro-1-benzofuran-3-yl)piperazin-1-yl]piperidin-1-yl]quinoline.

Molecular Properties

Compound Name5-fluoro-8-[4-[4-(5-fluoro-1-benzofuran-3-yl)piperazin-1-yl]piperidin-1-yl]quinoline
PubChem CID12004310
Molecular FormulaC26H26F2N4O
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name5-fluoro-8-[4-[4-(5-fluoro-1-benzofuran-3-yl)piperazin-1-yl]piperidin-1-yl]quinoline
SMILESFc1ccc2occ(N3CCN(C4CCN(c5ccc(F)c6cccnc56)CC4)CC3)c2c1
InChIInChI=1S/C26H26F2N4O/c27-18-3-6-25-21(16-18)24(17-33-25)32-14-12-30(13-15-32)19-7-10-31(11-8-19)23-5-4-22(28)20-2-1-9-29-26(20)23/h1-6,9,16-17,19H,7-8,10-15H2
InChIKeyUSPHXJXCWSNCLT-UHFFFAOYSA-N
XLogP5.05
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-8-[4-[4-(5-fluoro-1-benzofuran-3-yl)piperazin-1-yl]piperidin-1-yl]quinoline?
The IUPAC name of 5-fluoro-8-[4-[4-(5-fluoro-1-benzofuran-3-yl)piperazin-1-yl]piperidin-1-yl]quinoline (CID 12004310) is 5-fluoro-8-[4-[4-(5-fluoro-1-benzofuran-3-yl)piperazin-1-yl]piperidin-1-yl]quinoline.
What is the SMILES notation for 5-fluoro-8-[4-[4-(5-fluoro-1-benzofuran-3-yl)piperazin-1-yl]piperidin-1-yl]quinoline?
The canonical SMILES for 5-fluoro-8-[4-[4-(5-fluoro-1-benzofuran-3-yl)piperazin-1-yl]piperidin-1-yl]quinoline is Fc1ccc2occ(N3CCN(C4CCN(c5ccc(F)c6cccnc56)CC4)CC3)c2c1.
What is the InChIKey of 5-fluoro-8-[4-[4-(5-fluoro-1-benzofuran-3-yl)piperazin-1-yl]piperidin-1-yl]quinoline?
The InChIKey is USPHXJXCWSNCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O/c27-18-3-6-25-21(16-18)24(17-33-25)32-14-12-30(13-15-32)19-7-10-31(11-8-19)23-5-4-22(28)20-2-1-9-29-26(20)23/h1-6,9,16-17,19H,7-8,10-15H2.
What are the key properties of 5-fluoro-8-[4-[4-(5-fluoro-1-benzofuran-3-yl)piperazin-1-yl]piperidin-1-yl]quinoline?
5-fluoro-8-[4-[4-(5-fluoro-1-benzofuran-3-yl)piperazin-1-yl]piperidin-1-yl]quinoline has a molecular weight of 448.52 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-8-[4-[4-(5-fluoro-1-benzofuran-3-yl)piperazin-1-yl]piperidin-1-yl]quinoline is sourced from PubChem (CID 12004310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).