8-[4-[4-(1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]-5-fluoroquinoline

C27H28FN3O — CID 11453166

IUPAC8-[4-[4-(1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]-5-fluoroquinoline
SMILESFc1ccc(N2CCN(C3CCC(c4coc5ccccc45)CC3)CC2)c2ncccc12
InChIInChI=1S/C27H28FN3O/c28-24-11-12-25(27-22(24)5-3-13-29-27)31-16-14-30(15-17-31)20-9-7-19(8-10-20)23-18-32-26-6-2-1-4-21(23)26/h1-6,11-13,18-20H,7-10,14-17H2
InChIKeyLBLGGMCQAVCZQY-UHFFFAOYSA-N
MW429.54 g/mol
LogP5.97
Rot. Bonds3

About 8-[4-[4-(1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]-5-fluoroquinoline

8-[4-[4-(1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]-5-fluoroquinoline (PubChem CID 11453166) has the molecular formula C27H28FN3O and a molecular weight of 429.54 g/mol. Its IUPAC name is 8-[4-[4-(1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]-5-fluoroquinoline.

Molecular Properties

Compound Name8-[4-[4-(1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]-5-fluoroquinoline
PubChem CID11453166
Molecular FormulaC27H28FN3O
Molecular Weight429.54 g/mol
Exact Mass429.22
IUPAC Name8-[4-[4-(1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]-5-fluoroquinoline
SMILESFc1ccc(N2CCN(C3CCC(c4coc5ccccc45)CC3)CC2)c2ncccc12
InChIInChI=1S/C27H28FN3O/c28-24-11-12-25(27-22(24)5-3-13-29-27)31-16-14-30(15-17-31)20-9-7-19(8-10-20)23-18-32-26-6-2-1-4-21(23)26/h1-6,11-13,18-20H,7-10,14-17H2
InChIKeyLBLGGMCQAVCZQY-UHFFFAOYSA-N
XLogP5.97
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]-5-fluoroquinoline?
The IUPAC name of 8-[4-[4-(1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]-5-fluoroquinoline (CID 11453166) is 8-[4-[4-(1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]-5-fluoroquinoline.
What is the SMILES notation for 8-[4-[4-(1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]-5-fluoroquinoline?
The canonical SMILES for 8-[4-[4-(1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]-5-fluoroquinoline is Fc1ccc(N2CCN(C3CCC(c4coc5ccccc45)CC3)CC2)c2ncccc12.
What is the InChIKey of 8-[4-[4-(1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]-5-fluoroquinoline?
The InChIKey is LBLGGMCQAVCZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O/c28-24-11-12-25(27-22(24)5-3-13-29-27)31-16-14-30(15-17-31)20-9-7-19(8-10-20)23-18-32-26-6-2-1-4-21(23)26/h1-6,11-13,18-20H,7-10,14-17H2.
What are the key properties of 8-[4-[4-(1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]-5-fluoroquinoline?
8-[4-[4-(1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]-5-fluoroquinoline has a molecular weight of 429.54 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-(1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]-5-fluoroquinoline is sourced from PubChem (CID 11453166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).