8-[4-[1-(1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-fluoroquinoline

C27H28FN3S — CID 68928145

IUPAC8-[4-[1-(1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-fluoroquinoline
SMILESFc1cc(N2CCN(C3(c4csc5ccccc45)CCCCC3)CC2)c2ncccc2c1
InChIInChI=1S/C27H28FN3S/c28-21-17-20-7-6-12-29-26(20)24(18-21)30-13-15-31(16-14-30)27(10-4-1-5-11-27)23-19-32-25-9-3-2-8-22(23)25/h2-3,6-9,12,17-19H,1,4-5,10-11,13-16H2
InChIKeyGLTIYLNWPBEZTJ-UHFFFAOYSA-N
MW445.61 g/mol
LogP6.57
Rot. Bonds3

About 8-[4-[1-(1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-fluoroquinoline

8-[4-[1-(1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-fluoroquinoline (PubChem CID 68928145) has the molecular formula C27H28FN3S and a molecular weight of 445.61 g/mol. Its IUPAC name is 8-[4-[1-(1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-fluoroquinoline.

Molecular Properties

Compound Name8-[4-[1-(1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-fluoroquinoline
PubChem CID68928145
Molecular FormulaC27H28FN3S
Molecular Weight445.61 g/mol
Exact Mass445.20
IUPAC Name8-[4-[1-(1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-fluoroquinoline
SMILESFc1cc(N2CCN(C3(c4csc5ccccc45)CCCCC3)CC2)c2ncccc2c1
InChIInChI=1S/C27H28FN3S/c28-21-17-20-7-6-12-29-26(20)24(18-21)30-13-15-31(16-14-30)27(10-4-1-5-11-27)23-19-32-25-9-3-2-8-22(23)25/h2-3,6-9,12,17-19H,1,4-5,10-11,13-16H2
InChIKeyGLTIYLNWPBEZTJ-UHFFFAOYSA-N
XLogP6.57
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[1-(1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-fluoroquinoline?
The IUPAC name of 8-[4-[1-(1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-fluoroquinoline (CID 68928145) is 8-[4-[1-(1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-fluoroquinoline.
What is the SMILES notation for 8-[4-[1-(1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-fluoroquinoline?
The canonical SMILES for 8-[4-[1-(1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-fluoroquinoline is Fc1cc(N2CCN(C3(c4csc5ccccc45)CCCCC3)CC2)c2ncccc2c1.
What is the InChIKey of 8-[4-[1-(1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-fluoroquinoline?
The InChIKey is GLTIYLNWPBEZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3S/c28-21-17-20-7-6-12-29-26(20)24(18-21)30-13-15-31(16-14-30)27(10-4-1-5-11-27)23-19-32-25-9-3-2-8-22(23)25/h2-3,6-9,12,17-19H,1,4-5,10-11,13-16H2.
What are the key properties of 8-[4-[1-(1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-fluoroquinoline?
8-[4-[1-(1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-fluoroquinoline has a molecular weight of 445.61 g/mol, XLogP of 6.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[1-(1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-fluoroquinoline is sourced from PubChem (CID 68928145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).