2-[(5S)-8-bromo-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanone;tert-butyl (5S)-8-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;hydrochloride

C41H53Br2ClN6O6 — CID 161464326

About 2-[(5S)-8-bromo-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanone;tert-butyl (5S)-8-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;hydrochloride

2-[(5S)-8-bromo-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanone;tert-butyl (5S)-8-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;hydrochloride (PubChem CID 161464326) has the molecular formula C41H53Br2ClN6O6 and a molecular weight of 921.17 g/mol. Its IUPAC name is 2-[(5S)-8-bromo-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanone;tert-butyl (5S)-8-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 2-[(5S)-8-bromo-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanone;tert-butyl (5S)-8-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;hydrochloride
• PubChem CID: 161464326
• Molecular Formula: C41H53Br2ClN6O6
• Molecular Weight: 921.17 g/mol
• Exact Mass: 918.21
• IUPAC Name: 2-[(5S)-8-bromo-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanone;tert-butyl (5S)-8-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](CC(=O)c2noc(C(C)(C)C)n2)c2ccc(Br)cc2C1.CC(C)(C)c1nc(C(=O)C[C@@H]2CCNCc3cc(Br)ccc32)no1.Cl
• InChI: InChI=1S/C23H30BrN3O4.C18H22BrN3O2.ClH/c1-22(2,3)20-25-19(26-31-20)18(28)12-14-9-10-27(21(29)30-23(4,5)6)13-15-11-16(24)7-8-17(14)15;1-18(2,3)17-21-16(22-24-17)15(23)9-11-6-7-20-10-12-8-13(19)4-5-14(11)12;/h7-8,11,14H,9-10,12-13H2,1-6H3;4-5,8,11,20H,6-7,9-10H2,1-3H3;1H/t14-;11-;/m00./s1
• InChIKey: QCFASCAOLLTHPG-QYQBPCCFSA-N
• XLogP: 10.03
• TPSA: 153.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.17
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-8-bromo-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanone;tert-butyl (5S)-8-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;hydrochloride?

The IUPAC name of 2-[(5S)-8-bromo-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanone;tert-butyl (5S)-8-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;hydrochloride (CID 161464326) is 2-[(5S)-8-bromo-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanone;tert-butyl (5S)-8-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;hydrochloride.

What is the SMILES notation for 2-[(5S)-8-bromo-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanone;tert-butyl (5S)-8-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;hydrochloride?

The canonical SMILES for 2-[(5S)-8-bromo-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanone;tert-butyl (5S)-8-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CC[C@@H](CC(=O)c2noc(C(C)(C)C)n2)c2ccc(Br)cc2C1.CC(C)(C)c1nc(C(=O)C[C@@H]2CCNCc3cc(Br)ccc32)no1.Cl.

What is the InChIKey of 2-[(5S)-8-bromo-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanone;tert-butyl (5S)-8-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;hydrochloride?

The InChIKey is QCFASCAOLLTHPG-QYQBPCCFSA-N. The full InChI is InChI=1S/C23H30BrN3O4.C18H22BrN3O2.ClH/c1-22(2,3)20-25-19(26-31-20)18(28)12-14-9-10-27(21(29)30-23(4,5)6)13-15-11-16(24)7-8-17(14)15;1-18(2,3)17-21-16(22-24-17)15(23)9-11-6-7-20-10-12-8-13(19)4-5-14(11)12;/h7-8,11,14H,9-10,12-13H2,1-6H3;4-5,8,11,20H,6-7,9-10H2,1-3H3;1H/t14-;11-;/m00./s1.

What are the key properties of 2-[(5S)-8-bromo-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanone;tert-butyl (5S)-8-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;hydrochloride?

2-[(5S)-8-bromo-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanone;tert-butyl (5S)-8-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;hydrochloride has a molecular weight of 921.17 g/mol, XLogP of 10.03, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-8-bromo-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanone;tert-butyl (5S)-8-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;hydrochloride is sourced from PubChem (CID 161464326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).