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

C31H30FN3O4S — CID 175953012

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

[2-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]phenyl] hydrogen carbonate (PubChem CID 175953012) has the molecular formula C31H30FN3O4S and a molecular weight of 559.66 g/mol. Its IUPAC name is [2-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]phenyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [2-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]phenyl] hydrogen carbonate
• PubChem CID: 175953012
• Molecular Formula: C31H30FN3O4S
• Molecular Weight: 559.66 g/mol
• Exact Mass: 559.19
• IUPAC Name: [2-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]phenyl] hydrogen carbonate
• SMILES: O=C(O)Oc1ccccc1CN1C(=O)CCc2ccc(CCN3CCN(c4cc(F)cc5sccc45)CC3)cc21
• InChI: InChI=1S/C31H30FN3O4S/c32-24-18-27(25-10-16-40-29(25)19-24)34-14-12-33(13-15-34)11-9-21-5-6-22-7-8-30(36)35(26(22)17-21)20-23-3-1-2-4-28(23)39-31(37)38/h1-6,10,16-19H,7-9,11-15,20H2,(H,37,38)
• InChIKey: WNKWKQFQMOKBLL-UHFFFAOYSA-N
• XLogP: 5.94
• 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	559.66
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]phenyl] hydrogen carbonate?

The IUPAC name of [2-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]phenyl] hydrogen carbonate (CID 175953012) is [2-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]phenyl] hydrogen carbonate.

What is the SMILES notation for [2-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]phenyl] hydrogen carbonate?

The canonical SMILES for [2-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]phenyl] hydrogen carbonate is O=C(O)Oc1ccccc1CN1C(=O)CCc2ccc(CCN3CCN(c4cc(F)cc5sccc45)CC3)cc21.

What is the InChIKey of [2-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]phenyl] hydrogen carbonate?

The InChIKey is WNKWKQFQMOKBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O4S/c32-24-18-27(25-10-16-40-29(25)19-24)34-14-12-33(13-15-34)11-9-21-5-6-22-7-8-30(36)35(26(22)17-21)20-23-3-1-2-4-28(23)39-31(37)38/h1-6,10,16-19H,7-9,11-15,20H2,(H,37,38).

What are the key properties of [2-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]phenyl] hydrogen carbonate?

[2-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]phenyl] hydrogen carbonate has a molecular weight of 559.66 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 175953012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).