6-fluoro-8-[4-[4-(5-methoxy-1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]quinoline

C28H30FN3O2 — CID 11271120

IUPAC6-fluoro-8-[4-[4-(5-methoxy-1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]quinoline
SMILESCOc1ccc2occ(C3CCC(N4CCN(c5cc(F)cc6cccnc56)CC4)CC3)c2c1
InChIInChI=1S/C28H30FN3O2/c1-33-23-8-9-27-24(17-23)25(18-34-27)19-4-6-22(7-5-19)31-11-13-32(14-12-31)26-16-21(29)15-20-3-2-10-30-28(20)26/h2-3,8-10,15-19,22H,4-7,11-14H2,1H3
InChIKeyNOPOZJJVMAORPL-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.98
Rot. Bonds4

About 6-fluoro-8-[4-[4-(5-methoxy-1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]quinoline

6-fluoro-8-[4-[4-(5-methoxy-1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]quinoline (PubChem CID 11271120) has the molecular formula C28H30FN3O2 and a molecular weight of 459.57 g/mol. Its IUPAC name is 6-fluoro-8-[4-[4-(5-methoxy-1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]quinoline.

Molecular Properties

Compound Name6-fluoro-8-[4-[4-(5-methoxy-1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]quinoline
PubChem CID11271120
Molecular FormulaC28H30FN3O2
Molecular Weight459.57 g/mol
Exact Mass459.23
IUPAC Name6-fluoro-8-[4-[4-(5-methoxy-1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]quinoline
SMILESCOc1ccc2occ(C3CCC(N4CCN(c5cc(F)cc6cccnc56)CC4)CC3)c2c1
InChIInChI=1S/C28H30FN3O2/c1-33-23-8-9-27-24(17-23)25(18-34-27)19-4-6-22(7-5-19)31-11-13-32(14-12-31)26-16-21(29)15-20-3-2-10-30-28(20)26/h2-3,8-10,15-19,22H,4-7,11-14H2,1H3
InChIKeyNOPOZJJVMAORPL-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-(5-methoxy-1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]quinoline?
The IUPAC name of 6-fluoro-8-[4-[4-(5-methoxy-1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]quinoline (CID 11271120) is 6-fluoro-8-[4-[4-(5-methoxy-1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]quinoline.
What is the SMILES notation for 6-fluoro-8-[4-[4-(5-methoxy-1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]quinoline?
The canonical SMILES for 6-fluoro-8-[4-[4-(5-methoxy-1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]quinoline is COc1ccc2occ(C3CCC(N4CCN(c5cc(F)cc6cccnc56)CC4)CC3)c2c1.
What is the InChIKey of 6-fluoro-8-[4-[4-(5-methoxy-1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]quinoline?
The InChIKey is NOPOZJJVMAORPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O2/c1-33-23-8-9-27-24(17-23)25(18-34-27)19-4-6-22(7-5-19)31-11-13-32(14-12-31)26-16-21(29)15-20-3-2-10-30-28(20)26/h2-3,8-10,15-19,22H,4-7,11-14H2,1H3.
What are the key properties of 6-fluoro-8-[4-[4-(5-methoxy-1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]quinoline?
6-fluoro-8-[4-[4-(5-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-(5-methoxy-1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]quinoline is sourced from PubChem (CID 11271120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).