6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-8-fluoro-4H-1,4-benzoxazin-3-one

C24H26FN3O2S — CID 129186525

IUPAC6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-8-fluoro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(F)cc(CCCCN3CCN(c4cccc5sccc45)CC3)cc2N1
InChIInChI=1S/C24H26FN3O2S/c25-19-14-17(15-20-24(19)30-16-23(29)26-20)4-1-2-8-27-9-11-28(12-10-27)21-5-3-6-22-18(21)7-13-31-22/h3,5-7,13-15H,1-2,4,8-12,16H2,(H,26,29)
InChIKeyJPVMIUGEXNCGFO-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.52
Rot. Bonds6

About 6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-8-fluoro-4H-1,4-benzoxazin-3-one

6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-8-fluoro-4H-1,4-benzoxazin-3-one (PubChem CID 129186525) has the molecular formula C24H26FN3O2S and a molecular weight of 439.56 g/mol. Its IUPAC name is 6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-8-fluoro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-8-fluoro-4H-1,4-benzoxazin-3-one
PubChem CID129186525
Molecular FormulaC24H26FN3O2S
Molecular Weight439.56 g/mol
Exact Mass439.17
IUPAC Name6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-8-fluoro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(F)cc(CCCCN3CCN(c4cccc5sccc45)CC3)cc2N1
InChIInChI=1S/C24H26FN3O2S/c25-19-14-17(15-20-24(19)30-16-23(29)26-20)4-1-2-8-27-9-11-28(12-10-27)21-5-3-6-22-18(21)7-13-31-22/h3,5-7,13-15H,1-2,4,8-12,16H2,(H,26,29)
InChIKeyJPVMIUGEXNCGFO-UHFFFAOYSA-N
XLogP4.52
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-8-fluoro-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-[4-[4-(1-Benzothiophen-4-yl)piperazin-1-yl]butyl]-1,4-benzoxazin-3-one
CID 162646896
7-[4-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 11857245
7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 11978815
7-[(E)-4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]but-2-enoxy]-3,4-dihydro-1H-quinolin-2-one
CID 24968726
1-[7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 122172694
US10174011, Example 78
CID 129186540
US10174011, Example 139
CID 138374890
6-[3-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 11978817
7-[(Z)-4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]but-2-enoxy]-3,4-dihydro-1H-quinolin-2-one
CID 24968724
7-{2-[2-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)ethoxy]ethoxy}-3,4-dihydro-1H-quinolin-2-one
CID 66885287
6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 66886115
7-[3-[4-(1-benzothiophen-4-yl)-3-methylpiperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 122172689

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-8-fluoro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-8-fluoro-4H-1,4-benzoxazin-3-one (CID 129186525) is 6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-8-fluoro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-8-fluoro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-8-fluoro-4H-1,4-benzoxazin-3-one is O=C1COc2c(F)cc(CCCCN3CCN(c4cccc5sccc45)CC3)cc2N1.
What is the InChIKey of 6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-8-fluoro-4H-1,4-benzoxazin-3-one?
The InChIKey is JPVMIUGEXNCGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2S/c25-19-14-17(15-20-24(19)30-16-23(29)26-20)4-1-2-8-27-9-11-28(12-10-27)21-5-3-6-22-18(21)7-13-31-22/h3,5-7,13-15H,1-2,4,8-12,16H2,(H,26,29).
What are the key properties of 6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-8-fluoro-4H-1,4-benzoxazin-3-one?
6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-8-fluoro-4H-1,4-benzoxazin-3-one has a molecular weight of 439.56 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-8-fluoro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 129186525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).