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

C33H32F2N4O3S — CID 83278150

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

2-[4-(2,4-difluorophenyl)-1-(2,3-dimethylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 83278150) has the molecular formula C33H32F2N4O3S and a molecular weight of 602.71 g/mol. Its IUPAC name is 2-[4-(2,4-difluorophenyl)-1-(2,3-dimethylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-(2,4-difluorophenyl)-1-(2,3-dimethylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 83278150
• Molecular Formula: C33H32F2N4O3S
• Molecular Weight: 602.71 g/mol
• Exact Mass: 602.22
• IUPAC Name: 2-[4-(2,4-difluorophenyl)-1-(2,3-dimethylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide
• SMILES: Cc1cccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NCC2CCCO2)C(=O)CSC3c2ccc(F)cc2F)c1C
• InChI: InChI=1S/C33H32F2N4O3S/c1-20-8-6-12-27(21(20)2)39-33-30(31(37-39)22-9-4-3-5-10-22)32(25-14-13-23(34)16-26(25)35)43-19-29(41)38(33)18-28(40)36-17-24-11-7-15-42-24/h3-6,8-10,12-14,16,24,32H,7,11,15,17-19H2,1-2H3,(H,36,40)
• InChIKey: VRTLNSWDQXQVLU-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.71
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-(2,4-difluorophenyl)-1-(2,3-dimethylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 83278150) is 2-[4-(2,4-difluorophenyl)-1-(2,3-dimethylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-[4-(2,4-difluorophenyl)-1-(2,3-dimethylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide is Cc1cccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NCC2CCCO2)C(=O)CSC3c2ccc(F)cc2F)c1C.

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

The InChIKey is VRTLNSWDQXQVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N4O3S/c1-20-8-6-12-27(21(20)2)39-33-30(31(37-39)22-9-4-3-5-10-22)32(25-14-13-23(34)16-26(25)35)43-19-29(41)38(33)18-28(40)36-17-24-11-7-15-42-24/h3-6,8-10,12-14,16,24,32H,7,11,15,17-19H2,1-2H3,(H,36,40).

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

2-[4-(2,4-difluorophenyl)-1-(2,3-dimethylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 602.71 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,4-difluorophenyl)-1-(2,3-dimethylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 83278150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).