3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(trifluoromethyl)benzonitrile;6'-bromo-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-diene-1-carbonitrile

C58H71BBrF3N8O8 — CID 158734481

About 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(trifluoromethyl)benzonitrile;6'-bromo-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-diene-1-carbonitrile

3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(trifluoromethyl)benzonitrile;6'-bromo-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 158734481) has the molecular formula C58H71BBrF3N8O8 and a molecular weight of 1155.96 g/mol. Its IUPAC name is 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(trifluoromethyl)benzonitrile;6'-bromo-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(trifluoromethyl)benzonitrile;6'-bromo-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-diene-1-carbonitrile
• PubChem CID: 158734481
• Molecular Formula: C58H71BBrF3N8O8
• Molecular Weight: 1155.96 g/mol
• Exact Mass: 1154.46
• IUPAC Name: 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(trifluoromethyl)benzonitrile;6'-bromo-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-diene-1-carbonitrile
• SMILES: CC1C=CC(C#N)=CC1B1OC(C)(C)C(C)(C)O1.CN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cc(C#N)ccc4C(F)(F)F)cc32)N=C1N.CN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(Br)cc32)N=C1N
• InChI: InChI=1S/C26H27F3N4O3.C18H24BrN3O3.C14H20BNO2/c1-24(2)12-17(8-9-34-24)22-13-25(32-23(31)33(3)36-25)20-11-16(5-7-21(20)35-22)18-10-15(14-30)4-6-19(18)26(27,28)29;1-17(2)9-11(6-7-23-17)15-10-18(21-16(20)22(3)25-18)13-8-12(19)4-5-14(13)24-15;1-10-6-7-11(9-16)8-12(10)15-17-13(2,3)14(4,5)18-15/h4-7,10-11,17,22H,8-9,12-13H2,1-3H3,(H2,31,32);4-5,8,11,15H,6-7,9-10H2,1-3H3,(H2,20,21);6-8,10,12H,1-5H3
• InChIKey: ILMUSQKISOHUKP-UHFFFAOYSA-N
• XLogP: 11.20
• TPSA: 204.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.96
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(trifluoromethyl)benzonitrile;6'-bromo-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-diene-1-carbonitrile?

The IUPAC name of 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(trifluoromethyl)benzonitrile;6'-bromo-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-diene-1-carbonitrile (CID 158734481) is 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(trifluoromethyl)benzonitrile;6'-bromo-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-diene-1-carbonitrile.

What is the SMILES notation for 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(trifluoromethyl)benzonitrile;6'-bromo-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-diene-1-carbonitrile?

The canonical SMILES for 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(trifluoromethyl)benzonitrile;6'-bromo-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-diene-1-carbonitrile is CC1C=CC(C#N)=CC1B1OC(C)(C)C(C)(C)O1.CN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cc(C#N)ccc4C(F)(F)F)cc32)N=C1N.CN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(Br)cc32)N=C1N.

What is the InChIKey of 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(trifluoromethyl)benzonitrile;6'-bromo-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-diene-1-carbonitrile?

The InChIKey is ILMUSQKISOHUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3.C18H24BrN3O3.C14H20BNO2/c1-24(2)12-17(8-9-34-24)22-13-25(32-23(31)33(3)36-25)20-11-16(5-7-21(20)35-22)18-10-15(14-30)4-6-19(18)26(27,28)29;1-17(2)9-11(6-7-23-17)15-10-18(21-16(20)22(3)25-18)13-8-12(19)4-5-14(13)24-15;1-10-6-7-11(9-16)8-12(10)15-17-13(2,3)14(4,5)18-15/h4-7,10-11,17,22H,8-9,12-13H2,1-3H3,(H2,31,32);4-5,8,11,15H,6-7,9-10H2,1-3H3,(H2,20,21);6-8,10,12H,1-5H3.

What are the key properties of 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(trifluoromethyl)benzonitrile;6'-bromo-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-diene-1-carbonitrile?

3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(trifluoromethyl)benzonitrile;6'-bromo-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 1155.96 g/mol, XLogP of 11.20, 4 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(trifluoromethyl)benzonitrile;6'-bromo-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 158734481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).