2-[3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutyl)acetamide

C30H36F2N4O3S — CID 42799190

About 2-[3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutyl)acetamide

2-[3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutyl)acetamide (PubChem CID 42799190) has the molecular formula C30H36F2N4O3S and a molecular weight of 570.71 g/mol. Its IUPAC name is 2-[3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutyl)acetamide
• PubChem CID: 42799190
• Molecular Formula: C30H36F2N4O3S
• Molecular Weight: 570.71 g/mol
• Exact Mass: 570.25
• IUPAC Name: 2-[3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutyl)acetamide
• SMILES: COc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCCC(C)C)C(=O)CSC3c2ccc(F)cc2F)cc1
• InChI: InChI=1S/C30H36F2N4O3S/c1-18(2)13-14-33-24(37)16-35-25(38)17-40-27(22-12-7-19(31)15-23(22)32)26-28(30(3,4)5)34-36(29(26)35)20-8-10-21(39-6)11-9-20/h7-12,15,18,27H,13-14,16-17H2,1-6H3,(H,33,37)
• InChIKey: XUTRCBRULPJMSE-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.71
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutyl)acetamide (CID 42799190) is 2-[3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutyl)acetamide.

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

The canonical SMILES for 2-[3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutyl)acetamide is COc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCCC(C)C)C(=O)CSC3c2ccc(F)cc2F)cc1.

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

The InChIKey is XUTRCBRULPJMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N4O3S/c1-18(2)13-14-33-24(37)16-35-25(38)17-40-27(22-12-7-19(31)15-23(22)32)26-28(30(3,4)5)34-36(29(26)35)20-8-10-21(39-6)11-9-20/h7-12,15,18,27H,13-14,16-17H2,1-6H3,(H,33,37).

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

2-[3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutyl)acetamide has a molecular weight of 570.71 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 42799190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).