(3S,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride

C25H30ClF3N2O2 — CID 172820047

About (3S,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride

(3S,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride (PubChem CID 172820047) has the molecular formula C25H30ClF3N2O2 and a molecular weight of 482.97 g/mol. Its IUPAC name is (3S,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride.

Molecular Properties

• Compound Name: (3S,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride
• PubChem CID: 172820047
• Molecular Formula: C25H30ClF3N2O2
• Molecular Weight: 482.97 g/mol
• Exact Mass: 482.19
• IUPAC Name: (3S,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride
• SMILES: C=CC[C@@H]1C(=O)N(CCN(C)C)c2ccc(C(F)(F)F)cc2C[C@@H]1c1ccc(OC)cc1.Cl
• InChI: InChI=1S/C25H29F3N2O2.ClH/c1-5-6-21-22(17-7-10-20(32-4)11-8-17)16-18-15-19(25(26,27)28)9-12-23(18)30(24(21)31)14-13-29(2)3;/h5,7-12,15,21-22H,1,6,13-14,16H2,2-4H3;1H/t21-,22+;/m0./s1
• InChIKey: UCJADLICGYXGKR-UMIAIAFLSA-N
• XLogP: 5.56
• 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	482.97
LogP ≤ 5	5.56
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 (3S,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride?

The IUPAC name of (3S,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride (CID 172820047) is (3S,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride.

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

The canonical SMILES for (3S,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride is C=CC[C@@H]1C(=O)N(CCN(C)C)c2ccc(C(F)(F)F)cc2C[C@@H]1c1ccc(OC)cc1.Cl.

What is the InChIKey of (3S,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride?

The InChIKey is UCJADLICGYXGKR-UMIAIAFLSA-N. The full InChI is InChI=1S/C25H29F3N2O2.ClH/c1-5-6-21-22(17-7-10-20(32-4)11-8-17)16-18-15-19(25(26,27)28)9-12-23(18)30(24(21)31)14-13-29(2)3;/h5,7-12,15,21-22H,1,6,13-14,16H2,2-4H3;1H/t21-,22+;/m0./s1.

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

(3S,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride has a molecular weight of 482.97 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride is sourced from PubChem (CID 172820047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).