3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one;hydrochloride

C39H51ClFN5O5 — CID 21254858

About 3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one;hydrochloride

3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one;hydrochloride (PubChem CID 21254858) has the molecular formula C39H51ClFN5O5 and a molecular weight of 724.32 g/mol. Its IUPAC name is 3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one;hydrochloride.

Molecular Properties

• Compound Name: 3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one;hydrochloride
• PubChem CID: 21254858
• Molecular Formula: C39H51ClFN5O5
• Molecular Weight: 724.32 g/mol
• Exact Mass: 723.36
• IUPAC Name: 3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one;hydrochloride
• SMILES: CCOCCn1c(N2CCCN(CCC3(Cc4ccc(F)cc4)CCN(Cc4cc(OC)c(OC)c(OC)c4)C3=O)CC2)nc2ccccc21.Cl
• InChI: InChI=1S/C39H50FN5O5.ClH/c1-5-50-24-23-45-33-10-7-6-9-32(33)41-38(45)43-18-8-17-42(21-22-43)19-15-39(27-29-11-13-31(40)14-12-29)16-20-44(37(39)46)28-30-25-34(47-2)36(49-4)35(26-30)48-3;/h6-7,9-14,25-26H,5,8,15-24,27-28H2,1-4H3;1H
• InChIKey: OVFOTQYNVSOXNA-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 81.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.32
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one;hydrochloride?

The IUPAC name of 3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one;hydrochloride (CID 21254858) is 3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one;hydrochloride.

What is the SMILES notation for 3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one;hydrochloride?

The canonical SMILES for 3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one;hydrochloride is CCOCCn1c(N2CCCN(CCC3(Cc4ccc(F)cc4)CCN(Cc4cc(OC)c(OC)c(OC)c4)C3=O)CC2)nc2ccccc21.Cl.

What is the InChIKey of 3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one;hydrochloride?

The InChIKey is OVFOTQYNVSOXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50FN5O5.ClH/c1-5-50-24-23-45-33-10-7-6-9-32(33)41-38(45)43-18-8-17-42(21-22-43)19-15-39(27-29-11-13-31(40)14-12-29)16-20-44(37(39)46)28-30-25-34(47-2)36(49-4)35(26-30)48-3;/h6-7,9-14,25-26H,5,8,15-24,27-28H2,1-4H3;1H.

What are the key properties of 3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one;hydrochloride?

3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one;hydrochloride has a molecular weight of 724.32 g/mol, XLogP of 6.22, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 21254858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).