1-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]cyclohexane-1-carboxylic acid

C30H34FN3O3S — CID 170172295

About 1-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]cyclohexane-1-carboxylic acid

1-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 170172295) has the molecular formula C30H34FN3O3S and a molecular weight of 535.69 g/mol. Its IUPAC name is 1-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 170172295
• Molecular Formula: C30H34FN3O3S
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.23
• IUPAC Name: 1-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]cyclohexane-1-carboxylic acid
• SMILES: O=C1CCc2ccc(CCN3CCN(c4cc(F)cc5sccc45)CC3)cc2N1C1(C(=O)O)CCCCC1
• InChI: InChI=1S/C30H34FN3O3S/c31-23-19-26(24-9-17-38-27(24)20-23)33-15-13-32(14-16-33)12-8-21-4-5-22-6-7-28(35)34(25(22)18-21)30(29(36)37)10-2-1-3-11-30/h4-5,9,17-20H,1-3,6-8,10-16H2,(H,36,37)
• InChIKey: BEXNNVIRIQRITK-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 1-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]cyclohexane-1-carboxylic acid (CID 170172295) is 1-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]cyclohexane-1-carboxylic acid is O=C1CCc2ccc(CCN3CCN(c4cc(F)cc5sccc45)CC3)cc2N1C1(C(=O)O)CCCCC1.

What is the InChIKey of 1-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]cyclohexane-1-carboxylic acid?

The InChIKey is BEXNNVIRIQRITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O3S/c31-23-19-26(24-9-17-38-27(24)20-23)33-15-13-32(14-16-33)12-8-21-4-5-22-6-7-28(35)34(25(22)18-21)30(29(36)37)10-2-1-3-11-30/h4-5,9,17-20H,1-3,6-8,10-16H2,(H,36,37).

What are the key properties of 1-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]cyclohexane-1-carboxylic acid?

1-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 535.69 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170172295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).