[1-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]cyclohexyl] hydrogen carbonate

C31H36FN3O4S — CID 175952973

About [1-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]cyclohexyl] hydrogen carbonate

[1-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]cyclohexyl] hydrogen carbonate (PubChem CID 175952973) has the molecular formula C31H36FN3O4S and a molecular weight of 565.71 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]methyl]cyclohexyl] hydrogen carbonate.

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]methyl]cyclohexyl] hydrogen carbonate
• PubChem CID: 175952973
• Molecular Formula: C31H36FN3O4S
• Molecular Weight: 565.71 g/mol
• Exact Mass: 565.24
• IUPAC Name: [1-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]cyclohexyl] hydrogen carbonate
• SMILES: O=C(O)OC1(CN2C(=O)CCc3ccc(CCN4CCN(c5cc(F)cc6sccc56)CC4)cc32)CCCCC1
• InChI: InChI=1S/C31H36FN3O4S/c32-24-19-27(25-9-17-40-28(25)20-24)34-15-13-33(14-16-34)12-8-22-4-5-23-6-7-29(36)35(26(23)18-22)21-31(39-30(37)38)10-2-1-3-11-31/h4-5,9,17-20H,1-3,6-8,10-16,21H2,(H,37,38)
• InChIKey: PVHHYLFGAUHFRM-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.71
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]methyl]cyclohexyl] hydrogen carbonate?

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]methyl]cyclohexyl] hydrogen carbonate (CID 175952973) is [1-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]cyclohexyl] hydrogen carbonate.

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]methyl]cyclohexyl] hydrogen carbonate?

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]methyl]cyclohexyl] hydrogen carbonate is O=C(O)OC1(CN2C(=O)CCc3ccc(CCN4CCN(c5cc(F)cc6sccc56)CC4)cc32)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]methyl]cyclohexyl] hydrogen carbonate?

The InChIKey is PVHHYLFGAUHFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O4S/c32-24-19-27(25-9-17-40-28(25)20-24)34-15-13-33(14-16-34)12-8-22-4-5-23-6-7-29(36)35(26(23)18-22)21-31(39-30(37)38)10-2-1-3-11-31/h4-5,9,17-20H,1-3,6-8,10-16,21H2,(H,37,38).

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]methyl]cyclohexyl] hydrogen carbonate?

[1-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]cyclohexyl] hydrogen carbonate has a molecular weight of 565.71 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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]methyl]cyclohexyl] hydrogen carbonate is sourced from PubChem (CID 175952973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).