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

C27H27F2N3S — CID 11317219

IUPAC6-fluoro-8-[4-[4-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]quinoline
SMILESFc1cc(N2CCN(C3CCC(c4csc5ccc(F)cc45)CC3)CC2)c2ncccc2c1
InChIInChI=1S/C27H27F2N3S/c28-20-5-8-26-23(15-20)24(17-33-26)18-3-6-22(7-4-18)31-10-12-32(13-11-31)25-16-21(29)14-19-2-1-9-30-27(19)25/h1-2,5,8-9,14-18,22H,3-4,6-7,10-13H2
InChIKeySDUNGDRHDMCTOF-UHFFFAOYSA-N
MW463.60 g/mol
LogP6.58
Rot. Bonds3

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

6-fluoro-8-[4-[4-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]quinoline (PubChem CID 11317219) has the molecular formula C27H27F2N3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 6-fluoro-8-[4-[4-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]quinoline.

Molecular Properties

Compound Name6-fluoro-8-[4-[4-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]quinoline
PubChem CID11317219
Molecular FormulaC27H27F2N3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name6-fluoro-8-[4-[4-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]quinoline
SMILESFc1cc(N2CCN(C3CCC(c4csc5ccc(F)cc45)CC3)CC2)c2ncccc2c1
InChIInChI=1S/C27H27F2N3S/c28-20-5-8-26-23(15-20)24(17-33-26)18-3-6-22(7-4-18)31-10-12-32(13-11-31)25-16-21(29)14-19-2-1-9-30-27(19)25/h1-2,5,8-9,14-18,22H,3-4,6-7,10-13H2
InChIKeySDUNGDRHDMCTOF-UHFFFAOYSA-N
XLogP6.58
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 ≤ 56.58
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-[4-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]quinoline?
The IUPAC name of 6-fluoro-8-[4-[4-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]quinoline (CID 11317219) is 6-fluoro-8-[4-[4-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]quinoline.
What is the SMILES notation for 6-fluoro-8-[4-[4-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]quinoline?
The canonical SMILES for 6-fluoro-8-[4-[4-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]quinoline is Fc1cc(N2CCN(C3CCC(c4csc5ccc(F)cc45)CC3)CC2)c2ncccc2c1.
What is the InChIKey of 6-fluoro-8-[4-[4-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]quinoline?
The InChIKey is SDUNGDRHDMCTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3S/c28-20-5-8-26-23(15-20)24(17-33-26)18-3-6-22(7-4-18)31-10-12-32(13-11-31)25-16-21(29)14-19-2-1-9-30-27(19)25/h1-2,5,8-9,14-18,22H,3-4,6-7,10-13H2.
What are the key properties of 6-fluoro-8-[4-[4-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]quinoline?
6-fluoro-8-[4-[4-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]quinoline has a molecular weight of 463.60 g/mol, XLogP of 6.58, 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-[4-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]quinoline is sourced from PubChem (CID 11317219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).