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

C33H34F2N4O2S — CID 98405724

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

2-[(4R)-3-tert-butyl-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 98405724) has the molecular formula C33H34F2N4O2S and a molecular weight of 588.72 g/mol. Its IUPAC name is 2-[(4R)-3-tert-butyl-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-3-tert-butyl-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
• PubChem CID: 98405724
• Molecular Formula: C33H34F2N4O2S
• Molecular Weight: 588.72 g/mol
• Exact Mass: 588.24
• IUPAC Name: 2-[(4R)-3-tert-butyl-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
• SMILES: Cc1cccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCc2ccc(F)cc2)C(=O)CS[C@@H]3c2ccc(F)cc2)c1C
• InChI: InChI=1S/C33H34F2N4O2S/c1-20-7-6-8-26(21(20)2)39-32-29(31(37-39)33(3,4)5)30(23-11-15-25(35)16-12-23)42-19-28(41)38(32)18-27(40)36-17-22-9-13-24(34)14-10-22/h6-16,30H,17-19H2,1-5H3,(H,36,40)/t30-/m1/s1
• InChIKey: HZWQHPHZBSRUPC-SSEXGKCCSA-N
• XLogP: 6.55
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.72
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(4R)-3-tert-butyl-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 98405724) is 2-[(4R)-3-tert-butyl-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide.

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

The canonical SMILES for 2-[(4R)-3-tert-butyl-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide is Cc1cccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCc2ccc(F)cc2)C(=O)CS[C@@H]3c2ccc(F)cc2)c1C.

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

The InChIKey is HZWQHPHZBSRUPC-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H34F2N4O2S/c1-20-7-6-8-26(21(20)2)39-32-29(31(37-39)33(3,4)5)30(23-11-15-25(35)16-12-23)42-19-28(41)38(32)18-27(40)36-17-22-9-13-24(34)14-10-22/h6-16,30H,17-19H2,1-5H3,(H,36,40)/t30-/m1/s1.

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

2-[(4R)-3-tert-butyl-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 588.72 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-3-tert-butyl-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 98405724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).