5-[3-(9,10-dihydroimidazo[1,2-a]azocin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C33H29FN4O4S — CID 123307164

About 5-[3-(9,10-dihydroimidazo[1,2-a]azocin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[3-(9,10-dihydroimidazo[1,2-a]azocin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 123307164) has the molecular formula C33H29FN4O4S and a molecular weight of 596.68 g/mol. Its IUPAC name is 5-[3-(9,10-dihydroimidazo[1,2-a]azocin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-(9,10-dihydroimidazo[1,2-a]azocin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 123307164
• Molecular Formula: C33H29FN4O4S
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.19
• IUPAC Name: 5-[3-(9,10-dihydroimidazo[1,2-a]azocin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(-c4cn5c(n4)CCC=CC=C5)c3)cc12
• InChI: InChI=1S/C33H29FN4O4S/c1-35-33(39)31-26-18-25(22-9-8-10-23(17-22)27-20-38-16-7-5-4-6-11-30(38)36-27)28(37(2)43(3,40)41)19-29(26)42-32(31)21-12-14-24(34)15-13-21/h4-5,7-10,12-20H,6,11H2,1-3H3,(H,35,39)
• InChIKey: ZEAMQNUQSYOFJZ-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 97.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-(9,10-dihydroimidazo[1,2-a]azocin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[3-(9,10-dihydroimidazo[1,2-a]azocin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 123307164) is 5-[3-(9,10-dihydroimidazo[1,2-a]azocin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[3-(9,10-dihydroimidazo[1,2-a]azocin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[3-(9,10-dihydroimidazo[1,2-a]azocin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(-c4cn5c(n4)CCC=CC=C5)c3)cc12.

What is the InChIKey of 5-[3-(9,10-dihydroimidazo[1,2-a]azocin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is ZEAMQNUQSYOFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN4O4S/c1-35-33(39)31-26-18-25(22-9-8-10-23(17-22)27-20-38-16-7-5-4-6-11-30(38)36-27)28(37(2)43(3,40)41)19-29(26)42-32(31)21-12-14-24(34)15-13-21/h4-5,7-10,12-20H,6,11H2,1-3H3,(H,35,39).

What are the key properties of 5-[3-(9,10-dihydroimidazo[1,2-a]azocin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

5-[3-(9,10-dihydroimidazo[1,2-a]azocin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 596.68 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(9,10-dihydroimidazo[1,2-a]azocin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123307164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).