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

C32H33FN4O2S — CID 98284500

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

2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide (PubChem CID 98284500) has the molecular formula C32H33FN4O2S and a molecular weight of 556.71 g/mol. Its IUPAC name is 2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
• PubChem CID: 98284500
• Molecular Formula: C32H33FN4O2S
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.23
• IUPAC Name: 2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
• SMILES: Cc1cccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NCC(C)C)C(=O)CS[C@@H]3c2cccc(F)c2)c1C
• InChI: InChI=1S/C32H33FN4O2S/c1-20(2)17-34-27(38)18-36-28(39)19-40-31(24-13-9-14-25(33)16-24)29-30(23-11-6-5-7-12-23)35-37(32(29)36)26-15-8-10-21(3)22(26)4/h5-16,20,31H,17-19H2,1-4H3,(H,34,38)/t31-/m1/s1
• InChIKey: IPVYIVPODXHGIV-WJOKGBTCSA-N
• XLogP: 6.24
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide (CID 98284500) is 2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide.

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

The canonical SMILES for 2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide is Cc1cccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NCC(C)C)C(=O)CS[C@@H]3c2cccc(F)c2)c1C.

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

The InChIKey is IPVYIVPODXHGIV-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H33FN4O2S/c1-20(2)17-34-27(38)18-36-28(39)19-40-31(24-13-9-14-25(33)16-24)29-30(23-11-6-5-7-12-23)35-37(32(29)36)26-15-8-10-21(3)22(26)4/h5-16,20,31H,17-19H2,1-4H3,(H,34,38)/t31-/m1/s1.

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

2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 556.71 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 98284500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).