2-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide

C36H31FN4O7 — CID 43820093

About 2-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide

2-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 43820093) has the molecular formula C36H31FN4O7 and a molecular weight of 650.66 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
• PubChem CID: 43820093
• Molecular Formula: C36H31FN4O7
• Molecular Weight: 650.66 g/mol
• Exact Mass: 650.22
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
• SMILES: O=C1C(=O)N(CC(=O)N(Cc2ccccc2F)C(C(=O)Nc2ccc(N3CCOCC3)cc2)c2ccc3c(c2)OCO3)c2ccccc21
• InChI: InChI=1S/C36H31FN4O7/c37-28-7-3-1-5-24(28)20-41(32(42)21-40-29-8-4-2-6-27(29)34(43)36(40)45)33(23-9-14-30-31(19-23)48-22-47-30)35(44)38-25-10-12-26(13-11-25)39-15-17-46-18-16-39/h1-14,19,33H,15-18,20-22H2,(H,38,44)
• InChIKey: RJFVBQILOOOQTL-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 117.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.66
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide?

The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide (CID 43820093) is 2-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide.

What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide?

The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide is O=C1C(=O)N(CC(=O)N(Cc2ccccc2F)C(C(=O)Nc2ccc(N3CCOCC3)cc2)c2ccc3c(c2)OCO3)c2ccccc21.

What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide?

The InChIKey is RJFVBQILOOOQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FN4O7/c37-28-7-3-1-5-24(28)20-41(32(42)21-40-29-8-4-2-6-27(29)34(43)36(40)45)33(23-9-14-30-31(19-23)48-22-47-30)35(44)38-25-10-12-26(13-11-25)39-15-17-46-18-16-39/h1-14,19,33H,15-18,20-22H2,(H,38,44).

What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide?

2-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 650.66 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 43820093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).