5-(1-benzothiophen-2-yl)-7-fluoro-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine

C24H22FN3S — CID 66964384

About 5-(1-benzothiophen-2-yl)-7-fluoro-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine

5-(1-benzothiophen-2-yl)-7-fluoro-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 66964384) has the molecular formula C24H22FN3S and a molecular weight of 403.53 g/mol. Its IUPAC name is 5-(1-benzothiophen-2-yl)-7-fluoro-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

• Compound Name: 5-(1-benzothiophen-2-yl)-7-fluoro-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
• PubChem CID: 66964384
• Molecular Formula: C24H22FN3S
• Molecular Weight: 403.53 g/mol
• Exact Mass: 403.15
• IUPAC Name: 5-(1-benzothiophen-2-yl)-7-fluoro-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
• SMILES: Cc1ccc(-c2cc3c(cc2F)C(c2cc4ccccc4s2)CCN(C)C3)nn1
• InChI: InChI=1S/C24H22FN3S/c1-15-7-8-22(27-26-15)20-11-17-14-28(2)10-9-18(19(17)13-21(20)25)24-12-16-5-3-4-6-23(16)29-24/h3-8,11-13,18H,9-10,14H2,1-2H3
• InChIKey: WLWKWXWJRLINAR-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 29.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.53
LogP ≤ 5	5.77
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-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine?

The IUPAC name of 5-(1-benzothiophen-2-yl)-7-fluoro-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine (CID 66964384) is 5-(1-benzothiophen-2-yl)-7-fluoro-2-methyl-8-(6-methylpyridazin-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-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine?

The canonical SMILES for 5-(1-benzothiophen-2-yl)-7-fluoro-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine is Cc1ccc(-c2cc3c(cc2F)C(c2cc4ccccc4s2)CCN(C)C3)nn1.

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

The InChIKey is WLWKWXWJRLINAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3S/c1-15-7-8-22(27-26-15)20-11-17-14-28(2)10-9-18(19(17)13-21(20)25)24-12-16-5-3-4-6-23(16)29-24/h3-8,11-13,18H,9-10,14H2,1-2H3.

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

5-(1-benzothiophen-2-yl)-7-fluoro-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 403.53 g/mol, XLogP of 5.77, 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-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 66964384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).