2-[(4S)-3-tert-butyl-4-(4-fluorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide

C28H33FN4O3S — CID 93304869

About 2-[(4S)-3-tert-butyl-4-(4-fluorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide

2-[(4S)-3-tert-butyl-4-(4-fluorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 93304869) has the molecular formula C28H33FN4O3S and a molecular weight of 524.66 g/mol. Its IUPAC name is 2-[(4S)-3-tert-butyl-4-(4-fluorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-3-tert-butyl-4-(4-fluorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
• PubChem CID: 93304869
• Molecular Formula: C28H33FN4O3S
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.23
• IUPAC Name: 2-[(4S)-3-tert-butyl-4-(4-fluorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
• SMILES: COCCNC(=O)CN1C(=O)CS[C@@H](c2ccc(F)cc2)c2c(C(C)(C)C)nn(-c3ccccc3C)c21
• InChI: InChI=1S/C28H33FN4O3S/c1-18-8-6-7-9-21(18)33-27-24(26(31-33)28(2,3)4)25(19-10-12-20(29)13-11-19)37-17-23(35)32(27)16-22(34)30-14-15-36-5/h6-13,25H,14-17H2,1-5H3,(H,30,34)/t25-/m0/s1
• InChIKey: HQQFRFOOFBYNER-VWLOTQADSA-N
• XLogP: 4.55
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3-tert-butyl-4-(4-fluorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide?

The IUPAC name of 2-[(4S)-3-tert-butyl-4-(4-fluorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide (CID 93304869) is 2-[(4S)-3-tert-butyl-4-(4-fluorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide.

What is the SMILES notation for 2-[(4S)-3-tert-butyl-4-(4-fluorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide?

The canonical SMILES for 2-[(4S)-3-tert-butyl-4-(4-fluorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN1C(=O)CS[C@@H](c2ccc(F)cc2)c2c(C(C)(C)C)nn(-c3ccccc3C)c21.

What is the InChIKey of 2-[(4S)-3-tert-butyl-4-(4-fluorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide?

The InChIKey is HQQFRFOOFBYNER-VWLOTQADSA-N. The full InChI is InChI=1S/C28H33FN4O3S/c1-18-8-6-7-9-21(18)33-27-24(26(31-33)28(2,3)4)25(19-10-12-20(29)13-11-19)37-17-23(35)32(27)16-22(34)30-14-15-36-5/h6-13,25H,14-17H2,1-5H3,(H,30,34)/t25-/m0/s1.

What are the key properties of 2-[(4S)-3-tert-butyl-4-(4-fluorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide?

2-[(4S)-3-tert-butyl-4-(4-fluorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 524.66 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-3-tert-butyl-4-(4-fluorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 93304869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).