6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one

C24H26FN3O2S — CID 122172701

About 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one

6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 122172701) has the molecular formula C24H26FN3O2S and a molecular weight of 439.56 g/mol. Its IUPAC name is 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
• PubChem CID: 122172701
• Molecular Formula: C24H26FN3O2S
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.17
• IUPAC Name: 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
• SMILES: O=C1CCc2cc(OCCCN3CCN(c4cccc5sccc45)CC3)cc(F)c2N1
• InChI: InChI=1S/C24H26FN3O2S/c25-20-16-18(15-17-5-6-23(29)26-24(17)20)30-13-2-8-27-9-11-28(12-10-27)21-3-1-4-22-19(21)7-14-31-22/h1,3-4,7,14-16H,2,5-6,8-13H2,(H,26,29)
• InChIKey: VGMMKAWLAFTFHD-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?

The IUPAC name of 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one (CID 122172701) is 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one.

What is the SMILES notation for 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?

The canonical SMILES for 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(OCCCN3CCN(c4cccc5sccc45)CC3)cc(F)c2N1.

What is the InChIKey of 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?

The InChIKey is VGMMKAWLAFTFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2S/c25-20-16-18(15-17-5-6-23(29)26-24(17)20)30-13-2-8-27-9-11-28(12-10-27)21-3-1-4-22-19(21)7-14-31-22/h1,3-4,7,14-16H,2,5-6,8-13H2,(H,26,29).

What are the key properties of 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?

6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-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-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 122172701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).