6-[5-(3,4-dichlorophenyl)-9-fluoro-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-amine

C21H19Cl2FN4 — CID 66964370

About 6-[5-(3,4-dichlorophenyl)-9-fluoro-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-amine

6-[5-(3,4-dichlorophenyl)-9-fluoro-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-amine (PubChem CID 66964370) has the molecular formula C21H19Cl2FN4 and a molecular weight of 417.32 g/mol. Its IUPAC name is 6-[5-(3,4-dichlorophenyl)-9-fluoro-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-amine.

Molecular Properties

• Compound Name: 6-[5-(3,4-dichlorophenyl)-9-fluoro-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-amine
• PubChem CID: 66964370
• Molecular Formula: C21H19Cl2FN4
• Molecular Weight: 417.32 g/mol
• Exact Mass: 416.10
• IUPAC Name: 6-[5-(3,4-dichlorophenyl)-9-fluoro-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-amine
• SMILES: CN1CCC(c2ccc(Cl)c(Cl)c2)c2ccc(-c3ccc(N)nn3)c(F)c2C1
• InChI: InChI=1S/C21H19Cl2FN4/c1-28-9-8-13(12-2-5-17(22)18(23)10-12)14-3-4-15(21(24)16(14)11-28)19-6-7-20(25)27-26-19/h2-7,10,13H,8-9,11H2,1H3,(H2,25,27)
• InChIKey: AWCXFVLDRBYXQB-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 55.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.32
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[5-(3,4-dichlorophenyl)-9-fluoro-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-amine?

The IUPAC name of 6-[5-(3,4-dichlorophenyl)-9-fluoro-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-amine (CID 66964370) is 6-[5-(3,4-dichlorophenyl)-9-fluoro-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-amine.

What is the SMILES notation for 6-[5-(3,4-dichlorophenyl)-9-fluoro-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-amine?

The canonical SMILES for 6-[5-(3,4-dichlorophenyl)-9-fluoro-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-amine is CN1CCC(c2ccc(Cl)c(Cl)c2)c2ccc(-c3ccc(N)nn3)c(F)c2C1.

What is the InChIKey of 6-[5-(3,4-dichlorophenyl)-9-fluoro-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-amine?

The InChIKey is AWCXFVLDRBYXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN4/c1-28-9-8-13(12-2-5-17(22)18(23)10-12)14-3-4-15(21(24)16(14)11-28)19-6-7-20(25)27-26-19/h2-7,10,13H,8-9,11H2,1H3,(H2,25,27).

What are the key properties of 6-[5-(3,4-dichlorophenyl)-9-fluoro-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-amine?

6-[5-(3,4-dichlorophenyl)-9-fluoro-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-amine has a molecular weight of 417.32 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(3,4-dichlorophenyl)-9-fluoro-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-amine is sourced from PubChem (CID 66964370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).