5-(3,5-difluorophenyl)-9-fluoro-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine

C22H20F3N3 — CID 66964900

About 5-(3,5-difluorophenyl)-9-fluoro-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine

5-(3,5-difluorophenyl)-9-fluoro-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 66964900) has the molecular formula C22H20F3N3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 5-(3,5-difluorophenyl)-9-fluoro-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

• Compound Name: 5-(3,5-difluorophenyl)-9-fluoro-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
• PubChem CID: 66964900
• Molecular Formula: C22H20F3N3
• Molecular Weight: 383.42 g/mol
• Exact Mass: 383.16
• IUPAC Name: 5-(3,5-difluorophenyl)-9-fluoro-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
• SMILES: Cc1ccc(-c2ccc3c(c2F)CN(C)CCC3c2cc(F)cc(F)c2)nn1
• InChI: InChI=1S/C22H20F3N3/c1-13-3-6-21(27-26-13)19-5-4-18-17(14-9-15(23)11-16(24)10-14)7-8-28(2)12-20(18)22(19)25/h3-6,9-11,17H,7-8,12H2,1-2H3
• InChIKey: WIYPDROFYJDKDX-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 29.02 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.42
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluorophenyl)-9-fluoro-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine?

The IUPAC name of 5-(3,5-difluorophenyl)-9-fluoro-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine (CID 66964900) is 5-(3,5-difluorophenyl)-9-fluoro-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine.

What is the SMILES notation for 5-(3,5-difluorophenyl)-9-fluoro-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine?

The canonical SMILES for 5-(3,5-difluorophenyl)-9-fluoro-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine is Cc1ccc(-c2ccc3c(c2F)CN(C)CCC3c2cc(F)cc(F)c2)nn1.

What is the InChIKey of 5-(3,5-difluorophenyl)-9-fluoro-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine?

The InChIKey is WIYPDROFYJDKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3/c1-13-3-6-21(27-26-13)19-5-4-18-17(14-9-15(23)11-16(24)10-14)7-8-28(2)12-20(18)22(19)25/h3-6,9-11,17H,7-8,12H2,1-2H3.

What are the key properties of 5-(3,5-difluorophenyl)-9-fluoro-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine?

5-(3,5-difluorophenyl)-9-fluoro-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 383.42 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,5-difluorophenyl)-9-fluoro-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 66964900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).