6'-bromo-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6'-(6-chloro-2-pyridinyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C52H66BBrCl2N8O8 — CID 159783200

IUPAC6'-bromo-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6'-(6-chloro-2-pyridinyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2cccc(Cl)n2)OC1(C)C.CN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cccc(Cl)n4)cc32)N=C1N.CN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(Br)cc32)N=C1N
InChIInChI=1S/C23H27ClN4O3.C18H24BrN3O3.C11H15BClNO2/c1-22(2)12-15(9-10-29-22)19-13-23(27-21(25)28(3)31-23)16-11-14(7-8-18(16)30-19)17-5-4-6-20(24)26-17;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(2)11(3,4)16-12(15-10)8-6-5-7-9(13)14-8/h4-8,11,15,19H,9-10,12-13H2,1-3H3,(H2,25,27);4-5,8,11,15H,6-7,9-10H2,1-3H3,(H2,20,21);5-7H,1-4H3
InChIKeyNHPWFAPTELRGRE-UHFFFAOYSA-N
MW1092.77 g/mol
LogP9.29
Rot. Bonds4

About 6'-bromo-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6'-(6-chloro-2-pyridinyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

6'-bromo-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6'-(6-chloro-2-pyridinyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 159783200) has the molecular formula C52H66BBrCl2N8O8 and a molecular weight of 1092.77 g/mol. Its IUPAC name is 6'-bromo-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6'-(6-chloro-2-pyridinyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name6'-bromo-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6'-(6-chloro-2-pyridinyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID159783200
Molecular FormulaC52H66BBrCl2N8O8
Molecular Weight1092.77 g/mol
Exact Mass1090.37
IUPAC Name6'-bromo-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6'-(6-chloro-2-pyridinyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2cccc(Cl)n2)OC1(C)C.CN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cccc(Cl)n4)cc32)N=C1N.CN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(Br)cc32)N=C1N
InChIInChI=1S/C23H27ClN4O3.C18H24BrN3O3.C11H15BClNO2/c1-22(2)12-15(9-10-29-22)19-13-23(27-21(25)28(3)31-23)16-11-14(7-8-18(16)30-19)17-5-4-6-20(24)26-17;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(2)11(3,4)16-12(15-10)8-6-5-7-9(13)14-8/h4-8,11,15,19H,9-10,12-13H2,1-3H3,(H2,25,27);4-5,8,11,15H,6-7,9-10H2,1-3H3,(H2,20,21);5-7H,1-4H3
InChIKeyNHPWFAPTELRGRE-UHFFFAOYSA-N
XLogP9.29
TPSA182.86 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.77
LogP ≤ 59.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6'-bromo-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6'-(6-chloro-2-pyridinyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine with MolForge

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Related Compounds

2'-(2,2-dimethyloxan-4-yl)-2-methyl-6'-(6-methyl-2-pyridinyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 91533809
(2'R)-6'-(3-chloro-5-fluorophenyl)-2'-[(4R)-2,2-dimethyloxan-4-yl]-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 58423883
3-[(2'R,5S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
CID 58424713
5-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzene-1,3-dicarbonitrile
CID 58423918
3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-5-fluorobenzonitrile
CID 58423915
2'-(2,2-dimethyloxan-4-yl)-6'-(2-imidazol-1-yl-1,3-thiazol-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 58424826
3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-methylbenzonitrile
CID 58424742
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
6'-(3-fluorophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 58424020
6'-bromo-2-methyl-2'-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 91092630
3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-5-chlorobenzonitrile
CID 58424038
2'-amino-6-bromo-2-(2,2-dimethyloxan-4-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-4-methylbenzonitrile;(5-cyano-2-methylphenyl)boronic acid
CID 160852241

Frequently Asked Questions

What is the IUPAC name of 6'-bromo-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6'-(6-chloro-2-pyridinyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 6'-bromo-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6'-(6-chloro-2-pyridinyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 159783200) is 6'-bromo-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6'-(6-chloro-2-pyridinyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 6'-bromo-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6'-(6-chloro-2-pyridinyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 6'-bromo-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6'-(6-chloro-2-pyridinyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2cccc(Cl)n2)OC1(C)C.CN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cccc(Cl)n4)cc32)N=C1N.CN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(Br)cc32)N=C1N.
What is the InChIKey of 6'-bromo-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6'-(6-chloro-2-pyridinyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is NHPWFAPTELRGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O3.C18H24BrN3O3.C11H15BClNO2/c1-22(2)12-15(9-10-29-22)19-13-23(27-21(25)28(3)31-23)16-11-14(7-8-18(16)30-19)17-5-4-6-20(24)26-17;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(2)11(3,4)16-12(15-10)8-6-5-7-9(13)14-8/h4-8,11,15,19H,9-10,12-13H2,1-3H3,(H2,25,27);4-5,8,11,15H,6-7,9-10H2,1-3H3,(H2,20,21);5-7H,1-4H3.
What are the key properties of 6'-bromo-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6'-(6-chloro-2-pyridinyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
6'-bromo-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6'-(6-chloro-2-pyridinyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 1092.77 g/mol, XLogP of 9.29, 4 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-bromo-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6'-(6-chloro-2-pyridinyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 159783200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).