2-[4-(2-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide

C34H28F2N4O3S — CID 46135964

About 2-[4-(2-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[4-(2-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 46135964) has the molecular formula C34H28F2N4O3S and a molecular weight of 610.69 g/mol. Its IUPAC name is 2-[4-(2-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(2-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
• PubChem CID: 46135964
• Molecular Formula: C34H28F2N4O3S
• Molecular Weight: 610.69 g/mol
• Exact Mass: 610.19
• IUPAC Name: 2-[4-(2-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
• SMILES: COc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NCc2ccc(F)cc2)C(=O)CSC3c2ccccc2F)cc1
• InChI: InChI=1S/C34H28F2N4O3S/c1-43-26-17-15-25(16-18-26)40-34-31(32(38-40)23-7-3-2-4-8-23)33(27-9-5-6-10-28(27)36)44-21-30(42)39(34)20-29(41)37-19-22-11-13-24(35)14-12-22/h2-18,33H,19-21H2,1H3,(H,37,41)
• InChIKey: SFHQBEUKHGGAGY-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.69
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide?

The IUPAC name of 2-[4-(2-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 46135964) is 2-[4-(2-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide.

What is the SMILES notation for 2-[4-(2-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide?

The canonical SMILES for 2-[4-(2-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide is COc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NCc2ccc(F)cc2)C(=O)CSC3c2ccccc2F)cc1.

What is the InChIKey of 2-[4-(2-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide?

The InChIKey is SFHQBEUKHGGAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F2N4O3S/c1-43-26-17-15-25(16-18-26)40-34-31(32(38-40)23-7-3-2-4-8-23)33(27-9-5-6-10-28(27)36)44-21-30(42)39(34)20-29(41)37-19-22-11-13-24(35)14-12-22/h2-18,33H,19-21H2,1H3,(H,37,41).

What are the key properties of 2-[4-(2-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide?

2-[4-(2-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 610.69 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 46135964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).