5-[4-(2-acetamido-5-azaspiro[2.4]heptane-5-carbonyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C31H28FN3O4 — CID 143956884

About 5-[4-(2-acetamido-5-azaspiro[2.4]heptane-5-carbonyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[4-(2-acetamido-5-azaspiro[2.4]heptane-5-carbonyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 143956884) has the molecular formula C31H28FN3O4 and a molecular weight of 525.58 g/mol. Its IUPAC name is 5-[4-(2-acetamido-5-azaspiro[2.4]heptane-5-carbonyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(2-acetamido-5-azaspiro[2.4]heptane-5-carbonyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 143956884
• Molecular Formula: C31H28FN3O4
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.21
• IUPAC Name: 5-[4-(2-acetamido-5-azaspiro[2.4]heptane-5-carbonyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(C(=O)N4CCC5(CC5NC(C)=O)C4)cc3)cc12
• InChI: InChI=1S/C31H28FN3O4/c1-18(36)34-26-16-31(26)13-14-35(17-31)30(38)21-5-3-19(4-6-21)22-9-12-25-24(15-22)27(29(37)33-2)28(39-25)20-7-10-23(32)11-8-20/h3-12,15,26H,13-14,16-17H2,1-2H3,(H,33,37)(H,34,36)
• InChIKey: DQOWZFQRAZDJEJ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 91.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-acetamido-5-azaspiro[2.4]heptane-5-carbonyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[4-(2-acetamido-5-azaspiro[2.4]heptane-5-carbonyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 143956884) is 5-[4-(2-acetamido-5-azaspiro[2.4]heptane-5-carbonyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[4-(2-acetamido-5-azaspiro[2.4]heptane-5-carbonyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[4-(2-acetamido-5-azaspiro[2.4]heptane-5-carbonyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(C(=O)N4CCC5(CC5NC(C)=O)C4)cc3)cc12.

What is the InChIKey of 5-[4-(2-acetamido-5-azaspiro[2.4]heptane-5-carbonyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is DQOWZFQRAZDJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3O4/c1-18(36)34-26-16-31(26)13-14-35(17-31)30(38)21-5-3-19(4-6-21)22-9-12-25-24(15-22)27(29(37)33-2)28(39-25)20-7-10-23(32)11-8-20/h3-12,15,26H,13-14,16-17H2,1-2H3,(H,33,37)(H,34,36).

What are the key properties of 5-[4-(2-acetamido-5-azaspiro[2.4]heptane-5-carbonyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

5-[4-(2-acetamido-5-azaspiro[2.4]heptane-5-carbonyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 525.58 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2-acetamido-5-azaspiro[2.4]heptane-5-carbonyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 143956884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).