5-(1-benzothiophen-2-yl)-7-fluoro-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine

C24H19F4N3S — CID 66965239

About 5-(1-benzothiophen-2-yl)-7-fluoro-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine

5-(1-benzothiophen-2-yl)-7-fluoro-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 66965239) has the molecular formula C24H19F4N3S and a molecular weight of 457.50 g/mol. Its IUPAC name is 5-(1-benzothiophen-2-yl)-7-fluoro-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

• Compound Name: 5-(1-benzothiophen-2-yl)-7-fluoro-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine
• PubChem CID: 66965239
• Molecular Formula: C24H19F4N3S
• Molecular Weight: 457.50 g/mol
• Exact Mass: 457.12
• IUPAC Name: 5-(1-benzothiophen-2-yl)-7-fluoro-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine
• SMILES: CN1CCC(c2cc3ccccc3s2)c2cc(F)c(-c3ccc(C(F)(F)F)nn3)cc2C1
• InChI: InChI=1S/C24H19F4N3S/c1-31-9-8-16(22-11-14-4-2-3-5-21(14)32-22)17-12-19(25)18(10-15(17)13-31)20-6-7-23(30-29-20)24(26,27)28/h2-7,10-12,16H,8-9,13H2,1H3
• InChIKey: ZCERDYNOLUVQNT-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 29.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.50
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-2-yl)-7-fluoro-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine?

The IUPAC name of 5-(1-benzothiophen-2-yl)-7-fluoro-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine (CID 66965239) is 5-(1-benzothiophen-2-yl)-7-fluoro-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine.

What is the SMILES notation for 5-(1-benzothiophen-2-yl)-7-fluoro-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine?

The canonical SMILES for 5-(1-benzothiophen-2-yl)-7-fluoro-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine is CN1CCC(c2cc3ccccc3s2)c2cc(F)c(-c3ccc(C(F)(F)F)nn3)cc2C1.

What is the InChIKey of 5-(1-benzothiophen-2-yl)-7-fluoro-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine?

The InChIKey is ZCERDYNOLUVQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N3S/c1-31-9-8-16(22-11-14-4-2-3-5-21(14)32-22)17-12-19(25)18(10-15(17)13-31)20-6-7-23(30-29-20)24(26,27)28/h2-7,10-12,16H,8-9,13H2,1H3.

What are the key properties of 5-(1-benzothiophen-2-yl)-7-fluoro-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine?

5-(1-benzothiophen-2-yl)-7-fluoro-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 457.50 g/mol, XLogP of 6.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-benzothiophen-2-yl)-7-fluoro-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 66965239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).