6-fluoro-8-[4-[4-(7-methoxy-1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]quinoline

C28H30FN3O2 — CID 11305689

IUPAC6-fluoro-8-[4-[4-(7-methoxy-1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]quinoline
SMILESCOc1cccc2c(C3CCC(N4CCN(c5cc(F)cc6cccnc56)CC4)CC3)coc12
InChIInChI=1S/C28H30FN3O2/c1-33-26-6-2-5-23-24(18-34-28(23)26)19-7-9-22(10-8-19)31-12-14-32(15-13-31)25-17-21(29)16-20-4-3-11-30-27(20)25/h2-6,11,16-19,22H,7-10,12-15H2,1H3
InChIKeyFFONSPHRSSJTEL-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.98
Rot. Bonds4

About 6-fluoro-8-[4-[4-(7-methoxy-1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]quinoline

6-fluoro-8-[4-[4-(7-methoxy-1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]quinoline (PubChem CID 11305689) has the molecular formula C28H30FN3O2 and a molecular weight of 459.57 g/mol. Its IUPAC name is 6-fluoro-8-[4-[4-(7-methoxy-1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]quinoline.

Molecular Properties

Compound Name6-fluoro-8-[4-[4-(7-methoxy-1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]quinoline
PubChem CID11305689
Molecular FormulaC28H30FN3O2
Molecular Weight459.57 g/mol
Exact Mass459.23
IUPAC Name6-fluoro-8-[4-[4-(7-methoxy-1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]quinoline
SMILESCOc1cccc2c(C3CCC(N4CCN(c5cc(F)cc6cccnc56)CC4)CC3)coc12
InChIInChI=1S/C28H30FN3O2/c1-33-26-6-2-5-23-24(18-34-28(23)26)19-7-9-22(10-8-19)31-12-14-32(15-13-31)25-17-21(29)16-20-4-3-11-30-27(20)25/h2-6,11,16-19,22H,7-10,12-15H2,1H3
InChIKeyFFONSPHRSSJTEL-UHFFFAOYSA-N
XLogP5.98
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-8-[4-[4-(7-methoxy-1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]quinoline?
The IUPAC name of 6-fluoro-8-[4-[4-(7-methoxy-1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]quinoline (CID 11305689) is 6-fluoro-8-[4-[4-(7-methoxy-1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]quinoline.
What is the SMILES notation for 6-fluoro-8-[4-[4-(7-methoxy-1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]quinoline?
The canonical SMILES for 6-fluoro-8-[4-[4-(7-methoxy-1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]quinoline is COc1cccc2c(C3CCC(N4CCN(c5cc(F)cc6cccnc56)CC4)CC3)coc12.
What is the InChIKey of 6-fluoro-8-[4-[4-(7-methoxy-1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]quinoline?
The InChIKey is FFONSPHRSSJTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O2/c1-33-26-6-2-5-23-24(18-34-28(23)26)19-7-9-22(10-8-19)31-12-14-32(15-13-31)25-17-21(29)16-20-4-3-11-30-27(20)25/h2-6,11,16-19,22H,7-10,12-15H2,1H3.
What are the key properties of 6-fluoro-8-[4-[4-(7-methoxy-1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]quinoline?
6-fluoro-8-[4-[4-(7-methoxy-1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]quinoline has a molecular weight of 459.57 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-8-[4-[4-(7-methoxy-1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]quinoline is sourced from PubChem (CID 11305689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).