[11-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate

C28H30N2O5S — CID 67833410

About [11-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate

[11-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate (PubChem CID 67833410) has the molecular formula C28H30N2O5S and a molecular weight of 506.62 g/mol. Its IUPAC name is [11-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [11-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate
• PubChem CID: 67833410
• Molecular Formula: C28H30N2O5S
• Molecular Weight: 506.62 g/mol
• Exact Mass: 506.19
• IUPAC Name: [11-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate
• SMILES: COc1ccccc1N1CCN(CCSC2c3ccccc3COc3ccc(OC(=O)O)cc32)CC1
• InChI: InChI=1S/C28H30N2O5S/c1-33-26-9-5-4-8-24(26)30-14-12-29(13-15-30)16-17-36-27-22-7-3-2-6-20(22)19-34-25-11-10-21(18-23(25)27)35-28(31)32/h2-11,18,27H,12-17,19H2,1H3,(H,31,32)
• InChIKey: GVYDIPZKFOWDQQ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.62
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
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 [11-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate?

The IUPAC name of [11-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate (CID 67833410) is [11-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate.

What is the SMILES notation for [11-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate?

The canonical SMILES for [11-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate is COc1ccccc1N1CCN(CCSC2c3ccccc3COc3ccc(OC(=O)O)cc32)CC1.

What is the InChIKey of [11-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate?

The InChIKey is GVYDIPZKFOWDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5S/c1-33-26-9-5-4-8-24(26)30-14-12-29(13-15-30)16-17-36-27-22-7-3-2-6-20(22)19-34-25-11-10-21(18-23(25)27)35-28(31)32/h2-11,18,27H,12-17,19H2,1H3,(H,31,32).

What are the key properties of [11-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate?

[11-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate has a molecular weight of 506.62 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [11-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate is sourced from PubChem (CID 67833410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).