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

C40H52FN5O5 — CID 59942059

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

3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[[4-(fluoromethyl)phenyl]methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 59942059) has the molecular formula C40H52FN5O5 and a molecular weight of 701.88 g/mol. Its IUPAC name is 3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[[4-(fluoromethyl)phenyl]methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[[4-(fluoromethyl)phenyl]methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
• PubChem CID: 59942059
• Molecular Formula: C40H52FN5O5
• Molecular Weight: 701.88 g/mol
• Exact Mass: 701.40
• IUPAC Name: 3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[[4-(fluoromethyl)phenyl]methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
• SMILES: CCOCCn1c(N2CCCN(CCC3(Cc4ccc(CF)cc4)CCN(Cc4cc(OC)c(OC)c(OC)c4)C3=O)CC2)nc2ccccc21
• InChI: InChI=1S/C40H52FN5O5/c1-5-51-24-23-46-34-10-7-6-9-33(34)42-39(46)44-18-8-17-43(21-22-44)19-15-40(27-30-11-13-31(28-41)14-12-30)16-20-45(38(40)47)29-32-25-35(48-2)37(50-4)36(26-32)49-3/h6-7,9-14,25-26H,5,8,15-24,27-29H2,1-4H3
• InChIKey: YWTNLIVTQLKEGS-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 81.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.88
LogP ≤ 5	6.13
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-(fluoromethyl)phenyl]methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?

The IUPAC name of 3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[[4-(fluoromethyl)phenyl]methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one (CID 59942059) is 3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[[4-(fluoromethyl)phenyl]methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one.

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

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

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

The InChIKey is YWTNLIVTQLKEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52FN5O5/c1-5-51-24-23-46-34-10-7-6-9-33(34)42-39(46)44-18-8-17-43(21-22-44)19-15-40(27-30-11-13-31(28-41)14-12-30)16-20-45(38(40)47)29-32-25-35(48-2)37(50-4)36(26-32)49-3/h6-7,9-14,25-26H,5,8,15-24,27-29H2,1-4H3.

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

3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[[4-(fluoromethyl)phenyl]methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 701.88 g/mol, XLogP of 6.13, 16 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-(fluoromethyl)phenyl]methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 59942059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).