2-[3-[5-(4-bromophenyl)furan-2-yl]-5-cyclohexyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide

C23H24BrN3O5 — CID 3522133

About 2-[3-[5-(4-bromophenyl)furan-2-yl]-5-cyclohexyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide

2-[3-[5-(4-bromophenyl)furan-2-yl]-5-cyclohexyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide (PubChem CID 3522133) has the molecular formula C23H24BrN3O5 and a molecular weight of 502.37 g/mol. Its IUPAC name is 2-[3-[5-(4-bromophenyl)furan-2-yl]-5-cyclohexyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[5-(4-bromophenyl)furan-2-yl]-5-cyclohexyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
• PubChem CID: 3522133
• Molecular Formula: C23H24BrN3O5
• Molecular Weight: 502.37 g/mol
• Exact Mass: 501.09
• IUPAC Name: 2-[3-[5-(4-bromophenyl)furan-2-yl]-5-cyclohexyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
• SMILES: NC(=O)CN1OC2C(=O)N(C3CCCCC3)C(=O)C2C1c1ccc(-c2ccc(Br)cc2)o1
• InChI: InChI=1S/C23H24BrN3O5/c24-14-8-6-13(7-9-14)16-10-11-17(31-16)20-19-21(32-26(20)12-18(25)28)23(30)27(22(19)29)15-4-2-1-3-5-15/h6-11,15,19-21H,1-5,12H2,(H2,25,28)
• InChIKey: QUZZFNCSLXIZIY-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 106.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.37
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(4-bromophenyl)furan-2-yl]-5-cyclohexyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?

The IUPAC name of 2-[3-[5-(4-bromophenyl)furan-2-yl]-5-cyclohexyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide (CID 3522133) is 2-[3-[5-(4-bromophenyl)furan-2-yl]-5-cyclohexyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide.

What is the SMILES notation for 2-[3-[5-(4-bromophenyl)furan-2-yl]-5-cyclohexyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?

The canonical SMILES for 2-[3-[5-(4-bromophenyl)furan-2-yl]-5-cyclohexyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide is NC(=O)CN1OC2C(=O)N(C3CCCCC3)C(=O)C2C1c1ccc(-c2ccc(Br)cc2)o1.

What is the InChIKey of 2-[3-[5-(4-bromophenyl)furan-2-yl]-5-cyclohexyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?

The InChIKey is QUZZFNCSLXIZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O5/c24-14-8-6-13(7-9-14)16-10-11-17(31-16)20-19-21(32-26(20)12-18(25)28)23(30)27(22(19)29)15-4-2-1-3-5-15/h6-11,15,19-21H,1-5,12H2,(H2,25,28).

What are the key properties of 2-[3-[5-(4-bromophenyl)furan-2-yl]-5-cyclohexyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?

2-[3-[5-(4-bromophenyl)furan-2-yl]-5-cyclohexyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide has a molecular weight of 502.37 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-(4-bromophenyl)furan-2-yl]-5-cyclohexyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide is sourced from PubChem (CID 3522133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).