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

C27H31FN4O3S — CID 91635399

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

2-[1-tert-butyl-4-(2-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 91635399) has the molecular formula C27H31FN4O3S and a molecular weight of 510.64 g/mol. Its IUPAC name is 2-[1-tert-butyl-4-(2-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-tert-butyl-4-(2-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
• PubChem CID: 91635399
• Molecular Formula: C27H31FN4O3S
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.21
• IUPAC Name: 2-[1-tert-butyl-4-(2-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
• SMILES: COCCNC(=O)CN1C(=O)CSC(c2ccccc2F)c2c(-c3ccccc3)nn(C(C)(C)C)c21
• InChI: InChI=1S/C27H31FN4O3S/c1-27(2,3)32-26-23(24(30-32)18-10-6-5-7-11-18)25(19-12-8-9-13-20(19)28)36-17-22(34)31(26)16-21(33)29-14-15-35-4/h5-13,25H,14-17H2,1-4H3,(H,29,33)
• InChIKey: OYVKFYIWWVSDBY-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[1-tert-butyl-4-(2-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide (CID 91635399) is 2-[1-tert-butyl-4-(2-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide.

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

The canonical SMILES for 2-[1-tert-butyl-4-(2-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN1C(=O)CSC(c2ccccc2F)c2c(-c3ccccc3)nn(C(C)(C)C)c21.

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

The InChIKey is OYVKFYIWWVSDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3S/c1-27(2,3)32-26-23(24(30-32)18-10-6-5-7-11-18)25(19-12-8-9-13-20(19)28)36-17-22(34)31(26)16-21(33)29-14-15-35-4/h5-13,25H,14-17H2,1-4H3,(H,29,33).

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

2-[1-tert-butyl-4-(2-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 510.64 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-tert-butyl-4-(2-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 91635399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).