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

C28H30FN3OS — CID 11179005

IUPAC8-[4-[4-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxyquinoline
SMILESCOc1cc(N2CCN(C3CCC(c4csc5ccc(F)cc45)CC3)CC2)c2ncccc2c1
InChIInChI=1S/C28H30FN3OS/c1-33-23-15-20-3-2-10-30-28(20)26(17-23)32-13-11-31(12-14-32)22-7-4-19(5-8-22)25-18-34-27-9-6-21(29)16-24(25)27/h2-3,6,9-10,15-19,22H,4-5,7-8,11-14H2,1H3
InChIKeyPXLYLMNXKJHOQH-UHFFFAOYSA-N
MW475.63 g/mol
LogP6.45
Rot. Bonds4

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

8-[4-[4-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxyquinoline (PubChem CID 11179005) has the molecular formula C28H30FN3OS and a molecular weight of 475.63 g/mol. Its IUPAC name is 8-[4-[4-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxyquinoline.

Molecular Properties

Compound Name8-[4-[4-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxyquinoline
PubChem CID11179005
Molecular FormulaC28H30FN3OS
Molecular Weight475.63 g/mol
Exact Mass475.21
IUPAC Name8-[4-[4-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxyquinoline
SMILESCOc1cc(N2CCN(C3CCC(c4csc5ccc(F)cc45)CC3)CC2)c2ncccc2c1
InChIInChI=1S/C28H30FN3OS/c1-33-23-15-20-3-2-10-30-28(20)26(17-23)32-13-11-31(12-14-32)22-7-4-19(5-8-22)25-18-34-27-9-6-21(29)16-24(25)27/h2-3,6,9-10,15-19,22H,4-5,7-8,11-14H2,1H3
InChIKeyPXLYLMNXKJHOQH-UHFFFAOYSA-N
XLogP6.45
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxyquinoline?
The IUPAC name of 8-[4-[4-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxyquinoline (CID 11179005) is 8-[4-[4-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxyquinoline.
What is the SMILES notation for 8-[4-[4-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxyquinoline?
The canonical SMILES for 8-[4-[4-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxyquinoline is COc1cc(N2CCN(C3CCC(c4csc5ccc(F)cc45)CC3)CC2)c2ncccc2c1.
What is the InChIKey of 8-[4-[4-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxyquinoline?
The InChIKey is PXLYLMNXKJHOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3OS/c1-33-23-15-20-3-2-10-30-28(20)26(17-23)32-13-11-31(12-14-32)22-7-4-19(5-8-22)25-18-34-27-9-6-21(29)16-24(25)27/h2-3,6,9-10,15-19,22H,4-5,7-8,11-14H2,1H3.
What are the key properties of 8-[4-[4-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxyquinoline?
8-[4-[4-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxyquinoline has a molecular weight of 475.63 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxyquinoline is sourced from PubChem (CID 11179005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).