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

C27H28FN3S — CID 11155036

IUPAC8-[4-[4-(1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-fluoroquinoline
SMILESFc1cc(N2CCN(C3CCC(c4csc5ccccc45)CC3)CC2)c2ncccc2c1
InChIInChI=1S/C27H28FN3S/c28-21-16-20-4-3-11-29-27(20)25(17-21)31-14-12-30(13-15-31)22-9-7-19(8-10-22)24-18-32-26-6-2-1-5-23(24)26/h1-6,11,16-19,22H,7-10,12-15H2
InChIKeyPLHHANWECSFBPI-UHFFFAOYSA-N
MW445.61 g/mol
LogP6.44
Rot. Bonds3

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

8-[4-[4-(1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-fluoroquinoline (PubChem CID 11155036) has the molecular formula C27H28FN3S and a molecular weight of 445.61 g/mol. Its IUPAC name is 8-[4-[4-(1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-fluoroquinoline.

Molecular Properties

Compound Name8-[4-[4-(1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-fluoroquinoline
PubChem CID11155036
Molecular FormulaC27H28FN3S
Molecular Weight445.61 g/mol
Exact Mass445.20
IUPAC Name8-[4-[4-(1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-fluoroquinoline
SMILESFc1cc(N2CCN(C3CCC(c4csc5ccccc45)CC3)CC2)c2ncccc2c1
InChIInChI=1S/C27H28FN3S/c28-21-16-20-4-3-11-29-27(20)25(17-21)31-14-12-30(13-15-31)22-9-7-19(8-10-22)24-18-32-26-6-2-1-5-23(24)26/h1-6,11,16-19,22H,7-10,12-15H2
InChIKeyPLHHANWECSFBPI-UHFFFAOYSA-N
XLogP6.44
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 ≤ 56.44
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-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-fluoroquinoline?
The IUPAC name of 8-[4-[4-(1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-fluoroquinoline (CID 11155036) is 8-[4-[4-(1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-fluoroquinoline.
What is the SMILES notation for 8-[4-[4-(1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-fluoroquinoline?
The canonical SMILES for 8-[4-[4-(1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-fluoroquinoline is Fc1cc(N2CCN(C3CCC(c4csc5ccccc45)CC3)CC2)c2ncccc2c1.
What is the InChIKey of 8-[4-[4-(1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-fluoroquinoline?
The InChIKey is PLHHANWECSFBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3S/c28-21-16-20-4-3-11-29-27(20)25(17-21)31-14-12-30(13-15-31)22-9-7-19(8-10-22)24-18-32-26-6-2-1-5-23(24)26/h1-6,11,16-19,22H,7-10,12-15H2.
What are the key properties of 8-[4-[4-(1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-fluoroquinoline?
8-[4-[4-(1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-fluoroquinoline has a molecular weight of 445.61 g/mol, XLogP of 6.44, 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-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-fluoroquinoline is sourced from PubChem (CID 11155036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).