ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate

C37H46ClFN4O8S — CID 67972285

About ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate

ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate (PubChem CID 67972285) has the molecular formula C37H46ClFN4O8S and a molecular weight of 761.31 g/mol. Its IUPAC name is ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate
• PubChem CID: 67972285
• Molecular Formula: C37H46ClFN4O8S
• Molecular Weight: 761.31 g/mol
• Exact Mass: 760.27
• IUPAC Name: ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate
• SMILES: CCOC(=O)C1CCC(OC(C(=O)Cc2cc(Cl)c(NC(=O)c3coc4ccccc34)cc2F)(N2CCCC2)N2CCCN(S(C)(=O)=O)CC2)CC1
• InChI: InChI=1S/C37H46ClFN4O8S/c1-3-49-36(46)25-11-13-27(14-12-25)51-37(41-15-6-7-16-41,42-17-8-18-43(20-19-42)52(2,47)48)34(44)22-26-21-30(38)32(23-31(26)39)40-35(45)29-24-50-33-10-5-4-9-28(29)33/h4-5,9-10,21,23-25,27H,3,6-8,11-20,22H2,1-2H3,(H,40,45)
• InChIKey: OWRDRPVYXBYXKA-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 138.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.31
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate?

The IUPAC name of ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate (CID 67972285) is ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate.

What is the SMILES notation for ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate?

The canonical SMILES for ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(OC(C(=O)Cc2cc(Cl)c(NC(=O)c3coc4ccccc34)cc2F)(N2CCCC2)N2CCCN(S(C)(=O)=O)CC2)CC1.

What is the InChIKey of ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate?

The InChIKey is OWRDRPVYXBYXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46ClFN4O8S/c1-3-49-36(46)25-11-13-27(14-12-25)51-37(41-15-6-7-16-41,42-17-8-18-43(20-19-42)52(2,47)48)34(44)22-26-21-30(38)32(23-31(26)39)40-35(45)29-24-50-33-10-5-4-9-28(29)33/h4-5,9-10,21,23-25,27H,3,6-8,11-20,22H2,1-2H3,(H,40,45).

What are the key properties of ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate?

ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate has a molecular weight of 761.31 g/mol, XLogP of 5.44, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 67972285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).