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

C34H37FN4O4S — CID 42812562

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

2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 42812562) has the molecular formula C34H37FN4O4S and a molecular weight of 616.76 g/mol. Its IUPAC name is 2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
• PubChem CID: 42812562
• Molecular Formula: C34H37FN4O4S
• Molecular Weight: 616.76 g/mol
• Exact Mass: 616.25
• IUPAC Name: 2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
• SMILES: COc1ccc(C2SCC(=O)N(CC(=O)NCc3ccc(F)cc3)c3c2c(C(C)(C)C)nn3-c2cccc(C)c2)cc1OC
• InChI: InChI=1S/C34H37FN4O4S/c1-21-8-7-9-25(16-21)39-33-30(32(37-39)34(2,3)4)31(23-12-15-26(42-5)27(17-23)43-6)44-20-29(41)38(33)19-28(40)36-18-22-10-13-24(35)14-11-22/h7-17,31H,18-20H2,1-6H3,(H,36,40)
• InChIKey: OUUQNAAHICQTAT-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.76
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 42812562) is 2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide.

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

The canonical SMILES for 2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide is COc1ccc(C2SCC(=O)N(CC(=O)NCc3ccc(F)cc3)c3c2c(C(C)(C)C)nn3-c2cccc(C)c2)cc1OC.

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

The InChIKey is OUUQNAAHICQTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN4O4S/c1-21-8-7-9-25(16-21)39-33-30(32(37-39)34(2,3)4)31(23-12-15-26(42-5)27(17-23)43-6)44-20-29(41)38(33)19-28(40)36-18-22-10-13-24(35)14-11-22/h7-17,31H,18-20H2,1-6H3,(H,36,40).

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

2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 616.76 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 42812562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).