2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide;4-bromo-2-(1,3,5-trimethylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridine;3-tert-butyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-[2-(1,3,5-trimethylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate

C105H130BBr3N20O11 — CID 167571940

About 2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide;4-bromo-2-(1,3,5-trimethylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridine;3-tert-butyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-[2-(1,3,5-trimethylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate

2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide;4-bromo-2-(1,3,5-trimethylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridine;3-tert-butyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-[2-(1,3,5-trimethylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate (PubChem CID 167571940) has the molecular formula C105H130BBr3N20O11 and a molecular weight of 2098.85 g/mol. Its IUPAC name is 2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide;4-bromo-2-(1,3,5-trimethylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridine;3-tert-butyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-[2-(1,3,5-trimethylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

• Compound Name: 2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide;4-bromo-2-(1,3,5-trimethylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridine;3-tert-butyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-[2-(1,3,5-trimethylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate
• PubChem CID: 167571940
• Molecular Formula: C105H130BBr3N20O11
• Molecular Weight: 2098.85 g/mol
• Exact Mass: 2094.79
• IUPAC Name: 2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide;4-bromo-2-(1,3,5-trimethylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridine;3-tert-butyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-[2-(1,3,5-trimethylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate
• SMILES: CC(C)(C)c1noc(C(=O)NC2CCCCc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)n1.CC(C)(C)c1noc(C(=O)NC2CCCCc3cc(Br)ccc32)n1.COC(=O)c1nc(C(C)(C)C)no1.Cc1nn(C)c(C)c1C1=Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)c3nc(C(C)(C)C)no3)c2C1.Cc1nn(C)c(C)c1C1=Nc2nccc(Br)c2C1.NC1CCCCc2cc(Br)ccc21
• InChI: InChI=1S/C31H35N7O2.C24H34BN3O4.C18H22BrN3O2.C13H13BrN4.C11H14BrN.C8H12N2O3/c1-17-26(18(2)38(6)36-17)25-16-23-21(13-14-32-27(23)33-25)20-11-12-22-19(15-20)9-7-8-10-24(22)34-28(39)29-35-30(37-40-29)31(3,4)5;1-22(2,3)21-27-20(30-28-21)19(29)26-18-11-9-8-10-15-14-16(12-13-17(15)18)25-31-23(4,5)24(6,7)32-25;1-18(2,3)17-21-16(24-22-17)15(23)20-14-7-5-4-6-11-10-12(19)8-9-13(11)14;1-7-12(8(2)18(3)17-7)11-6-9-10(14)4-5-15-13(9)16-11;12-9-5-6-10-8(7-9)3-1-2-4-11(10)13;1-8(2,3)7-9-5(13-10-7)6(11)12-4/h11-15,24H,7-10,16H2,1-6H3,(H,34,39);12-14,18H,8-11H2,1-7H3,(H,26,29);8-10,14H,4-7H2,1-3H3,(H,20,23);4-5H,6H2,1-3H3;5-7,11H,1-4,13H2;1-4H3
• InChIKey: GAEPJSCQAHJTSB-UHFFFAOYSA-N
• XLogP: 21.05
• TPSA: 399.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 11
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2098.85
LogP ≤ 5	21.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide;4-bromo-2-(1,3,5-trimethylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridine;3-tert-butyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-[2-(1,3,5-trimethylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate?

The IUPAC name of 2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide;4-bromo-2-(1,3,5-trimethylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridine;3-tert-butyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-[2-(1,3,5-trimethylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate (CID 167571940) is 2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide;4-bromo-2-(1,3,5-trimethylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridine;3-tert-butyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-[2-(1,3,5-trimethylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate.

What is the SMILES notation for 2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide;4-bromo-2-(1,3,5-trimethylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridine;3-tert-butyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-[2-(1,3,5-trimethylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate?

The canonical SMILES for 2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide;4-bromo-2-(1,3,5-trimethylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridine;3-tert-butyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-[2-(1,3,5-trimethylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate is CC(C)(C)c1noc(C(=O)NC2CCCCc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)n1.CC(C)(C)c1noc(C(=O)NC2CCCCc3cc(Br)ccc32)n1.COC(=O)c1nc(C(C)(C)C)no1.Cc1nn(C)c(C)c1C1=Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)c3nc(C(C)(C)C)no3)c2C1.Cc1nn(C)c(C)c1C1=Nc2nccc(Br)c2C1.NC1CCCCc2cc(Br)ccc21.

What is the InChIKey of 2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide;4-bromo-2-(1,3,5-trimethylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridine;3-tert-butyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-[2-(1,3,5-trimethylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate?

The InChIKey is GAEPJSCQAHJTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O2.C24H34BN3O4.C18H22BrN3O2.C13H13BrN4.C11H14BrN.C8H12N2O3/c1-17-26(18(2)38(6)36-17)25-16-23-21(13-14-32-27(23)33-25)20-11-12-22-19(15-20)9-7-8-10-24(22)34-28(39)29-35-30(37-40-29)31(3,4)5;1-22(2,3)21-27-20(30-28-21)19(29)26-18-11-9-8-10-15-14-16(12-13-17(15)18)25-31-23(4,5)24(6,7)32-25;1-18(2,3)17-21-16(24-22-17)15(23)20-14-7-5-4-6-11-10-12(19)8-9-13(11)14;1-7-12(8(2)18(3)17-7)11-6-9-10(14)4-5-15-13(9)16-11;12-9-5-6-10-8(7-9)3-1-2-4-11(10)13;1-8(2,3)7-9-5(13-10-7)6(11)12-4/h11-15,24H,7-10,16H2,1-6H3,(H,34,39);12-14,18H,8-11H2,1-7H3,(H,26,29);8-10,14H,4-7H2,1-3H3,(H,20,23);4-5H,6H2,1-3H3;5-7,11H,1-4,13H2;1-4H3.

What are the key properties of 2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide;4-bromo-2-(1,3,5-trimethylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridine;3-tert-butyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-[2-(1,3,5-trimethylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate?

2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide;4-bromo-2-(1,3,5-trimethylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridine;3-tert-butyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-[2-(1,3,5-trimethylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate has a molecular weight of 2098.85 g/mol, XLogP of 21.05, 11 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide;4-bromo-2-(1,3,5-trimethylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridine;3-tert-butyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-[2-(1,3,5-trimethylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 167571940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).