(E)-3-(2-methoxyphenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride

C32H40ClN3O3 — CID 44534173

About (E)-3-(2-methoxyphenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride

(E)-3-(2-methoxyphenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride (PubChem CID 44534173) has the molecular formula C32H40ClN3O3 and a molecular weight of 550.14 g/mol. Its IUPAC name is (E)-3-(2-methoxyphenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride.

Molecular Properties

• Compound Name: (E)-3-(2-methoxyphenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride
• PubChem CID: 44534173
• Molecular Formula: C32H40ClN3O3
• Molecular Weight: 550.14 g/mol
• Exact Mass: 549.28
• IUPAC Name: (E)-3-(2-methoxyphenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride
• SMILES: COc1ccccc1/C=C/C(=O)NC1CCC(CCN2CCc3ccc(-c4cc(C)no4)cc3CC2)CC1.Cl
• InChI: InChI=1S/C32H39N3O3.ClH/c1-23-21-31(38-34-23)28-10-9-25-16-19-35(20-17-27(25)22-28)18-15-24-7-12-29(13-8-24)33-32(36)14-11-26-5-3-4-6-30(26)37-2;/h3-6,9-11,14,21-22,24,29H,7-8,12-13,15-20H2,1-2H3,(H,33,36);1H/b14-11+
• InChIKey: BCHYKYIWUBXBBH-JHGYPSGKSA-N
• XLogP: 6.26
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.14
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxyphenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride?

The IUPAC name of (E)-3-(2-methoxyphenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride (CID 44534173) is (E)-3-(2-methoxyphenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride.

What is the SMILES notation for (E)-3-(2-methoxyphenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride?

The canonical SMILES for (E)-3-(2-methoxyphenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride is COc1ccccc1/C=C/C(=O)NC1CCC(CCN2CCc3ccc(-c4cc(C)no4)cc3CC2)CC1.Cl.

What is the InChIKey of (E)-3-(2-methoxyphenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride?

The InChIKey is BCHYKYIWUBXBBH-JHGYPSGKSA-N. The full InChI is InChI=1S/C32H39N3O3.ClH/c1-23-21-31(38-34-23)28-10-9-25-16-19-35(20-17-27(25)22-28)18-15-24-7-12-29(13-8-24)33-32(36)14-11-26-5-3-4-6-30(26)37-2;/h3-6,9-11,14,21-22,24,29H,7-8,12-13,15-20H2,1-2H3,(H,33,36);1H/b14-11+;.

What are the key properties of (E)-3-(2-methoxyphenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride?

(E)-3-(2-methoxyphenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride has a molecular weight of 550.14 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-methoxyphenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 44534173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).