[1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate

C31H34FN3O6 — CID 68525548

About [1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate

[1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate (PubChem CID 68525548) has the molecular formula C31H34FN3O6 and a molecular weight of 563.63 g/mol. Its IUPAC name is [1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate
• PubChem CID: 68525548
• Molecular Formula: C31H34FN3O6
• Molecular Weight: 563.63 g/mol
• Exact Mass: 563.24
• IUPAC Name: [1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate
• SMILES: CCOc1cc(CN2CCC(N3CC(=O)Nc4cc(OC(=O)O)ccc43)CC2)cc(OCC)c1-c1ccc(F)cc1
• InChI: InChI=1S/C31H34FN3O6/c1-3-39-27-15-20(16-28(40-4-2)30(27)21-5-7-22(32)8-6-21)18-34-13-11-23(12-14-34)35-19-29(36)33-25-17-24(41-31(37)38)9-10-26(25)35/h5-10,15-17,23H,3-4,11-14,18-19H2,1-2H3,(H,33,36)(H,37,38)
• InChIKey: RLCFXPLUGKFXCN-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 100.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.63
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate?

The IUPAC name of [1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate (CID 68525548) is [1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate.

What is the SMILES notation for [1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate?

The canonical SMILES for [1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate is CCOc1cc(CN2CCC(N3CC(=O)Nc4cc(OC(=O)O)ccc43)CC2)cc(OCC)c1-c1ccc(F)cc1.

What is the InChIKey of [1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate?

The InChIKey is RLCFXPLUGKFXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O6/c1-3-39-27-15-20(16-28(40-4-2)30(27)21-5-7-22(32)8-6-21)18-34-13-11-23(12-14-34)35-19-29(36)33-25-17-24(41-31(37)38)9-10-26(25)35/h5-10,15-17,23H,3-4,11-14,18-19H2,1-2H3,(H,33,36)(H,37,38).

What are the key properties of [1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate?

[1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate has a molecular weight of 563.63 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate is sourced from PubChem (CID 68525548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).