2'-amino-6-bromo-2-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2'-amino-6-(3-isocyanophenyl)-2-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(3-isocyanophenyl)boronic acid

C52H46BBrN8O8 — CID 160924595

About 2'-amino-6-bromo-2-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2'-amino-6-(3-isocyanophenyl)-2-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(3-isocyanophenyl)boronic acid

2'-amino-6-bromo-2-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2'-amino-6-(3-isocyanophenyl)-2-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(3-isocyanophenyl)boronic acid (PubChem CID 160924595) has the molecular formula C52H46BBrN8O8 and a molecular weight of 1001.70 g/mol. Its IUPAC name is 2'-amino-6-bromo-2-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2'-amino-6-(3-isocyanophenyl)-2-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(3-isocyanophenyl)boronic acid.

Molecular Properties

• Compound Name: 2'-amino-6-bromo-2-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2'-amino-6-(3-isocyanophenyl)-2-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(3-isocyanophenyl)boronic acid
• PubChem CID: 160924595
• Molecular Formula: C52H46BBrN8O8
• Molecular Weight: 1001.70 g/mol
• Exact Mass: 1000.27
• IUPAC Name: 2'-amino-6-bromo-2-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2'-amino-6-(3-isocyanophenyl)-2-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(3-isocyanophenyl)boronic acid
• SMILES: COc1cccc(C2CC3(N=C(N)N(C)C3=O)c3cc(Br)ccc3O2)c1.[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CC(c4cccc(OC)c4)O3)N=C(N)N(C)C2=O)c1.[C-]#[N+]c1cccc(B(O)O)c1
• InChI: InChI=1S/C26H22N4O3.C19H18BrN3O3.C7H6BNO2/c1-28-19-8-4-6-16(12-19)17-10-11-22-21(14-17)26(24(31)30(2)25(27)29-26)15-23(33-22)18-7-5-9-20(13-18)32-3;1-23-17(24)19(22-18(23)21)10-16(11-4-3-5-13(8-11)25-2)26-15-7-6-12(20)9-14(15)19;1-9-7-4-2-3-6(5-7)8(10)11/h4-14,23H,15H2,2-3H3,(H2,27,29);3-9,16H,10H2,1-2H3,(H2,21,22);2-5,10-11H
• InChIKey: SSMBITIDOUJIPV-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 203.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.70
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2'-amino-6-bromo-2-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2'-amino-6-(3-isocyanophenyl)-2-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(3-isocyanophenyl)boronic acid (CID 160924595) is 2'-amino-6-bromo-2-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2'-amino-6-(3-isocyanophenyl)-2-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(3-isocyanophenyl)boronic acid.

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

The canonical SMILES for 2'-amino-6-bromo-2-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2'-amino-6-(3-isocyanophenyl)-2-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(3-isocyanophenyl)boronic acid is COc1cccc(C2CC3(N=C(N)N(C)C3=O)c3cc(Br)ccc3O2)c1.[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CC(c4cccc(OC)c4)O3)N=C(N)N(C)C2=O)c1.[C-]#[N+]c1cccc(B(O)O)c1.

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

The InChIKey is SSMBITIDOUJIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3.C19H18BrN3O3.C7H6BNO2/c1-28-19-8-4-6-16(12-19)17-10-11-22-21(14-17)26(24(31)30(2)25(27)29-26)15-23(33-22)18-7-5-9-20(13-18)32-3;1-23-17(24)19(22-18(23)21)10-16(11-4-3-5-13(8-11)25-2)26-15-7-6-12(20)9-14(15)19;1-9-7-4-2-3-6(5-7)8(10)11/h4-14,23H,15H2,2-3H3,(H2,27,29);3-9,16H,10H2,1-2H3,(H2,21,22);2-5,10-11H.

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

2'-amino-6-bromo-2-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2'-amino-6-(3-isocyanophenyl)-2-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(3-isocyanophenyl)boronic acid has a molecular weight of 1001.70 g/mol, XLogP of 7.30, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-6-bromo-2-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2'-amino-6-(3-isocyanophenyl)-2-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(3-isocyanophenyl)boronic acid is sourced from PubChem (CID 160924595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).