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

C31H37FN4O3S — CID 83276130

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

2-[3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 83276130) has the molecular formula C31H37FN4O3S and a molecular weight of 564.73 g/mol. Its IUPAC name is 2-[3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 83276130
• Molecular Formula: C31H37FN4O3S
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.26
• IUPAC Name: 2-[3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCC2CCCO2)C(=O)CSC3c2ccccc2F)c(C)c1
• InChI: InChI=1S/C31H37FN4O3S/c1-19-12-13-24(20(2)15-19)36-30-27(29(34-36)31(3,4)5)28(22-10-6-7-11-23(22)32)40-18-26(38)35(30)17-25(37)33-16-21-9-8-14-39-21/h6-7,10-13,15,21,28H,8-9,14,16-18H2,1-5H3,(H,33,37)
• InChIKey: QIPLCHRWMUMICC-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 83276130) is 2-[3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-[3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide is Cc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCC2CCCO2)C(=O)CSC3c2ccccc2F)c(C)c1.

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

The InChIKey is QIPLCHRWMUMICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN4O3S/c1-19-12-13-24(20(2)15-19)36-30-27(29(34-36)31(3,4)5)28(22-10-6-7-11-23(22)32)40-18-26(38)35(30)17-25(37)33-16-21-9-8-14-39-21/h6-7,10-13,15,21,28H,8-9,14,16-18H2,1-5H3,(H,33,37).

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

2-[3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 564.73 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 83276130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).