1-(4-bromophenyl)-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one

C22H15BrF3N3O — CID 162104957

About 1-(4-bromophenyl)-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one

1-(4-bromophenyl)-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one (PubChem CID 162104957) has the molecular formula C22H15BrF3N3O and a molecular weight of 474.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one
• PubChem CID: 162104957
• Molecular Formula: C22H15BrF3N3O
• Molecular Weight: 474.28 g/mol
• Exact Mass: 473.04
• IUPAC Name: 1-(4-bromophenyl)-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one
• SMILES: Cc1nc(F)c(F)c(NC2N=C(c3ccc(Br)cc3)c3ccccc3CC2=O)c1F
• InChI: InChI=1S/C22H15BrF3N3O/c1-11-17(24)20(18(25)21(26)27-11)29-22-16(30)10-13-4-2-3-5-15(13)19(28-22)12-6-8-14(23)9-7-12/h2-9,22H,10H2,1H3,(H,27,29)
• InChIKey: WWEUKXNJFOBVKL-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 54.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.28
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one?

The IUPAC name of 1-(4-bromophenyl)-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one (CID 162104957) is 1-(4-bromophenyl)-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one.

What is the SMILES notation for 1-(4-bromophenyl)-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one?

The canonical SMILES for 1-(4-bromophenyl)-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one is Cc1nc(F)c(F)c(NC2N=C(c3ccc(Br)cc3)c3ccccc3CC2=O)c1F.

What is the InChIKey of 1-(4-bromophenyl)-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one?

The InChIKey is WWEUKXNJFOBVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrF3N3O/c1-11-17(24)20(18(25)21(26)27-11)29-22-16(30)10-13-4-2-3-5-15(13)19(28-22)12-6-8-14(23)9-7-12/h2-9,22H,10H2,1H3,(H,27,29).

What are the key properties of 1-(4-bromophenyl)-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one?

1-(4-bromophenyl)-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 474.28 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 162104957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).