(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-fluoroethyl)-5-[6-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1-benzazocine

C39H46FN5O3S — CID 155204889

About (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-fluoroethyl)-5-[6-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1-benzazocine

(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-fluoroethyl)-5-[6-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1-benzazocine (PubChem CID 155204889) has the molecular formula C39H46FN5O3S and a molecular weight of 683.89 g/mol. Its IUPAC name is (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-fluoroethyl)-5-[6-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1-benzazocine.

Molecular Properties

• Compound Name: (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-fluoroethyl)-5-[6-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1-benzazocine
• PubChem CID: 155204889
• Molecular Formula: C39H46FN5O3S
• Molecular Weight: 683.89 g/mol
• Exact Mass: 683.33
• IUPAC Name: (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-fluoroethyl)-5-[6-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1-benzazocine
• SMILES: CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/c2nc4ccc([S@@](=O)Cc5cncn5CCC)cc4[nH]2)CCCN3CCF)cc1
• InChI: InChI=1S/C39H46FN5O3S/c1-3-5-20-47-21-22-48-34-11-8-29(9-12-34)30-10-15-38-32(23-30)24-31(7-6-18-44(38)19-16-40)39-42-36-14-13-35(25-37(36)43-39)49(46)27-33-26-41-28-45(33)17-4-2/h8-15,23-26,28H,3-7,16-22,27H2,1-2H3,(H,42,43)/b31-24+/t49-/m0/s1
• InChIKey: APYGWKXWMAKCDE-FSGYXGNBSA-N
• XLogP: 8.45
• TPSA: 85.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.89
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-fluoroethyl)-5-[6-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1-benzazocine?

The IUPAC name of (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-fluoroethyl)-5-[6-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1-benzazocine (CID 155204889) is (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-fluoroethyl)-5-[6-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1-benzazocine.

What is the SMILES notation for (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-fluoroethyl)-5-[6-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1-benzazocine?

The canonical SMILES for (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-fluoroethyl)-5-[6-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1-benzazocine is CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/c2nc4ccc([S@@](=O)Cc5cncn5CCC)cc4[nH]2)CCCN3CCF)cc1.

What is the InChIKey of (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-fluoroethyl)-5-[6-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1-benzazocine?

The InChIKey is APYGWKXWMAKCDE-FSGYXGNBSA-N. The full InChI is InChI=1S/C39H46FN5O3S/c1-3-5-20-47-21-22-48-34-11-8-29(9-12-34)30-10-15-38-32(23-30)24-31(7-6-18-44(38)19-16-40)39-42-36-14-13-35(25-37(36)43-39)49(46)27-33-26-41-28-45(33)17-4-2/h8-15,23-26,28H,3-7,16-22,27H2,1-2H3,(H,42,43)/b31-24+/t49-/m0/s1.

What are the key properties of (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-fluoroethyl)-5-[6-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1-benzazocine?

(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-fluoroethyl)-5-[6-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1-benzazocine has a molecular weight of 683.89 g/mol, XLogP of 8.45, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-fluoroethyl)-5-[6-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1-benzazocine is sourced from PubChem (CID 155204889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).