[3-[2-[4-[[3-(5-methyl-1,3-oxazol-2-yl)benzoyl]amino]cyclohexyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate

C30H37N3O5S — CID 11410258

About [3-[2-[4-[[3-(5-methyl-1,3-oxazol-2-yl)benzoyl]amino]cyclohexyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate

[3-[2-[4-[[3-(5-methyl-1,3-oxazol-2-yl)benzoyl]amino]cyclohexyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate (PubChem CID 11410258) has the molecular formula C30H37N3O5S and a molecular weight of 551.71 g/mol. Its IUPAC name is [3-[2-[4-[[3-(5-methyl-1,3-oxazol-2-yl)benzoyl]amino]cyclohexyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate.

Molecular Properties

• Compound Name: [3-[2-[4-[[3-(5-methyl-1,3-oxazol-2-yl)benzoyl]amino]cyclohexyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate
• PubChem CID: 11410258
• Molecular Formula: C30H37N3O5S
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.25
• IUPAC Name: [3-[2-[4-[[3-(5-methyl-1,3-oxazol-2-yl)benzoyl]amino]cyclohexyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate
• SMILES: Cc1cnc(-c2cccc(C(=O)NC3CCC(CCN4CCc5ccc(OS(C)(=O)=O)cc5CC4)CC3)c2)o1
• InChI: InChI=1S/C30H37N3O5S/c1-21-20-31-30(37-21)26-5-3-4-25(18-26)29(34)32-27-9-6-22(7-10-27)12-15-33-16-13-23-8-11-28(38-39(2,35)36)19-24(23)14-17-33/h3-5,8,11,18-20,22,27H,6-7,9-10,12-17H2,1-2H3,(H,32,34)
• InChIKey: JWEXFFPVADEULA-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 101.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.71
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-[[3-(5-methyl-1,3-oxazol-2-yl)benzoyl]amino]cyclohexyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate?

The IUPAC name of [3-[2-[4-[[3-(5-methyl-1,3-oxazol-2-yl)benzoyl]amino]cyclohexyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate (CID 11410258) is [3-[2-[4-[[3-(5-methyl-1,3-oxazol-2-yl)benzoyl]amino]cyclohexyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate.

What is the SMILES notation for [3-[2-[4-[[3-(5-methyl-1,3-oxazol-2-yl)benzoyl]amino]cyclohexyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate?

The canonical SMILES for [3-[2-[4-[[3-(5-methyl-1,3-oxazol-2-yl)benzoyl]amino]cyclohexyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate is Cc1cnc(-c2cccc(C(=O)NC3CCC(CCN4CCc5ccc(OS(C)(=O)=O)cc5CC4)CC3)c2)o1.

What is the InChIKey of [3-[2-[4-[[3-(5-methyl-1,3-oxazol-2-yl)benzoyl]amino]cyclohexyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate?

The InChIKey is JWEXFFPVADEULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O5S/c1-21-20-31-30(37-21)26-5-3-4-25(18-26)29(34)32-27-9-6-22(7-10-27)12-15-33-16-13-23-8-11-28(38-39(2,35)36)19-24(23)14-17-33/h3-5,8,11,18-20,22,27H,6-7,9-10,12-17H2,1-2H3,(H,32,34).

What are the key properties of [3-[2-[4-[[3-(5-methyl-1,3-oxazol-2-yl)benzoyl]amino]cyclohexyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate?

[3-[2-[4-[[3-(5-methyl-1,3-oxazol-2-yl)benzoyl]amino]cyclohexyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate has a molecular weight of 551.71 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[4-[[3-(5-methyl-1,3-oxazol-2-yl)benzoyl]amino]cyclohexyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate is sourced from PubChem (CID 11410258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).