2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(3-propanoylphenyl)boronic acid

C27H27BBrN3O5 — CID 123873643

About 2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(3-propanoylphenyl)boronic acid

2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(3-propanoylphenyl)boronic acid (PubChem CID 123873643) has the molecular formula C27H27BBrN3O5 and a molecular weight of 564.25 g/mol. Its IUPAC name is 2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(3-propanoylphenyl)boronic acid.

Molecular Properties

• Compound Name: 2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(3-propanoylphenyl)boronic acid
• PubChem CID: 123873643
• Molecular Formula: C27H27BBrN3O5
• Molecular Weight: 564.25 g/mol
• Exact Mass: 563.12
• IUPAC Name: 2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(3-propanoylphenyl)boronic acid
• SMILES: CCC(=O)c1cccc(B(O)O)c1.CN1C(=O)C2(CC(c3ccccc3)Oc3ccc(Br)cc32)N=C1N
• InChI: InChI=1S/C18H16BrN3O2.C9H11BO3/c1-22-16(23)18(21-17(22)20)10-15(11-5-3-2-4-6-11)24-14-8-7-12(19)9-13(14)18;1-2-9(11)7-4-3-5-8(6-7)10(12)13/h2-9,15H,10H2,1H3,(H2,20,21);3-6,12-13H,2H2,1H3
• InChIKey: IAAPLEDZTLFZSP-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 125.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.25
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(3-propanoylphenyl)boronic acid?

The IUPAC name of 2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(3-propanoylphenyl)boronic acid (CID 123873643) is 2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(3-propanoylphenyl)boronic acid.

What is the SMILES notation for 2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(3-propanoylphenyl)boronic acid?

The canonical SMILES for 2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(3-propanoylphenyl)boronic acid is CCC(=O)c1cccc(B(O)O)c1.CN1C(=O)C2(CC(c3ccccc3)Oc3ccc(Br)cc32)N=C1N.

What is the InChIKey of 2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(3-propanoylphenyl)boronic acid?

The InChIKey is IAAPLEDZTLFZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2.C9H11BO3/c1-22-16(23)18(21-17(22)20)10-15(11-5-3-2-4-6-11)24-14-8-7-12(19)9-13(14)18;1-2-9(11)7-4-3-5-8(6-7)10(12)13/h2-9,15H,10H2,1H3,(H2,20,21);3-6,12-13H,2H2,1H3.

What are the key properties of 2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(3-propanoylphenyl)boronic acid?

2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(3-propanoylphenyl)boronic acid has a molecular weight of 564.25 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(3-propanoylphenyl)boronic acid is sourced from PubChem (CID 123873643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).