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

C27H27F2N3S — CID 68924645

IUPAC6-fluoro-8-[4-[1-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]quinoline
SMILESFc1cc(N2CCN(C3(c4csc5ccc(F)cc45)CCCCC3)CC2)c2ncccc2c1
InChIInChI=1S/C27H27F2N3S/c28-20-6-7-25-22(16-20)23(18-33-25)27(8-2-1-3-9-27)32-13-11-31(12-14-32)24-17-21(29)15-19-5-4-10-30-26(19)24/h4-7,10,15-18H,1-3,8-9,11-14H2
InChIKeyQWPIGZUDNZOVJS-UHFFFAOYSA-N
MW463.60 g/mol
LogP6.71
Rot. Bonds3

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

6-fluoro-8-[4-[1-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]quinoline (PubChem CID 68924645) has the molecular formula C27H27F2N3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 6-fluoro-8-[4-[1-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]quinoline.

Molecular Properties

Compound Name6-fluoro-8-[4-[1-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]quinoline
PubChem CID68924645
Molecular FormulaC27H27F2N3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name6-fluoro-8-[4-[1-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]quinoline
SMILESFc1cc(N2CCN(C3(c4csc5ccc(F)cc45)CCCCC3)CC2)c2ncccc2c1
InChIInChI=1S/C27H27F2N3S/c28-20-6-7-25-22(16-20)23(18-33-25)27(8-2-1-3-9-27)32-13-11-31(12-14-32)24-17-21(29)15-19-5-4-10-30-26(19)24/h4-7,10,15-18H,1-3,8-9,11-14H2
InChIKeyQWPIGZUDNZOVJS-UHFFFAOYSA-N
XLogP6.71
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-8-[4-[1-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]quinoline?
The IUPAC name of 6-fluoro-8-[4-[1-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]quinoline (CID 68924645) is 6-fluoro-8-[4-[1-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]quinoline.
What is the SMILES notation for 6-fluoro-8-[4-[1-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]quinoline?
The canonical SMILES for 6-fluoro-8-[4-[1-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]quinoline is Fc1cc(N2CCN(C3(c4csc5ccc(F)cc45)CCCCC3)CC2)c2ncccc2c1.
What is the InChIKey of 6-fluoro-8-[4-[1-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]quinoline?
The InChIKey is QWPIGZUDNZOVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3S/c28-20-6-7-25-22(16-20)23(18-33-25)27(8-2-1-3-9-27)32-13-11-31(12-14-32)24-17-21(29)15-19-5-4-10-30-26(19)24/h4-7,10,15-18H,1-3,8-9,11-14H2.
What are the key properties of 6-fluoro-8-[4-[1-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]quinoline?
6-fluoro-8-[4-[1-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]quinoline has a molecular weight of 463.60 g/mol, XLogP of 6.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-8-[4-[1-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]quinoline is sourced from PubChem (CID 68924645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).