(3R,4R)-3-[(E)-but-2-enyl]-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one

C26H31F3N2O2 — CID 67866107

About (3R,4R)-3-[(E)-but-2-enyl]-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one

(3R,4R)-3-[(E)-but-2-enyl]-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 67866107) has the molecular formula C26H31F3N2O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is (3R,4R)-3-[(E)-but-2-enyl]-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

• Compound Name: (3R,4R)-3-[(E)-but-2-enyl]-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
• PubChem CID: 67866107
• Molecular Formula: C26H31F3N2O2
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.23
• IUPAC Name: (3R,4R)-3-[(E)-but-2-enyl]-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
• SMILES: C/C=C/C[C@H]1C(=O)N(CCN(C)C)c2ccc(C(F)(F)F)cc2C[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C26H31F3N2O2/c1-5-6-7-22-23(18-8-11-21(33-4)12-9-18)17-19-16-20(26(27,28)29)10-13-24(19)31(25(22)32)15-14-30(2)3/h5-6,8-13,16,22-23H,7,14-15,17H2,1-4H3/b6-5+/t22-,23+/m1/s1
• InChIKey: VZZCVCWVJUSUBB-FLZAOOQOSA-N
• XLogP: 5.53
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[(E)-but-2-enyl]-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?

The IUPAC name of (3R,4R)-3-[(E)-but-2-enyl]-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 67866107) is (3R,4R)-3-[(E)-but-2-enyl]-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

What is the SMILES notation for (3R,4R)-3-[(E)-but-2-enyl]-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?

The canonical SMILES for (3R,4R)-3-[(E)-but-2-enyl]-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one is C/C=C/C[C@H]1C(=O)N(CCN(C)C)c2ccc(C(F)(F)F)cc2C[C@H]1c1ccc(OC)cc1.

What is the InChIKey of (3R,4R)-3-[(E)-but-2-enyl]-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?

The InChIKey is VZZCVCWVJUSUBB-FLZAOOQOSA-N. The full InChI is InChI=1S/C26H31F3N2O2/c1-5-6-7-22-23(18-8-11-21(33-4)12-9-18)17-19-16-20(26(27,28)29)10-13-24(19)31(25(22)32)15-14-30(2)3/h5-6,8-13,16,22-23H,7,14-15,17H2,1-4H3/b6-5+/t22-,23+/m1/s1.

What are the key properties of (3R,4R)-3-[(E)-but-2-enyl]-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?

(3R,4R)-3-[(E)-but-2-enyl]-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 460.54 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-[(E)-but-2-enyl]-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 67866107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).