2-[4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-butylacetamide

C31H29FN4O4S — CID 42799081

About 2-[4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-butylacetamide

2-[4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-butylacetamide (PubChem CID 42799081) has the molecular formula C31H29FN4O4S and a molecular weight of 572.66 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-butylacetamide.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-butylacetamide
• PubChem CID: 42799081
• Molecular Formula: C31H29FN4O4S
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.19
• IUPAC Name: 2-[4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-butylacetamide
• SMILES: CCCCNC(=O)CN1C(=O)CSC(c2ccc3c(c2)OCO3)c2c(-c3ccccc3)nn(-c3ccc(F)cc3)c21
• InChI: InChI=1S/C31H29FN4O4S/c1-2-3-15-33-26(37)17-35-27(38)18-41-30(21-9-14-24-25(16-21)40-19-39-24)28-29(20-7-5-4-6-8-20)34-36(31(28)35)23-12-10-22(32)11-13-23/h4-14,16,30H,2-3,15,17-19H2,1H3,(H,33,37)
• InChIKey: AOVYQCQOHPWUQY-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-butylacetamide (CID 42799081) is 2-[4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-butylacetamide.

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

The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-butylacetamide is CCCCNC(=O)CN1C(=O)CSC(c2ccc3c(c2)OCO3)c2c(-c3ccccc3)nn(-c3ccc(F)cc3)c21.

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

The InChIKey is AOVYQCQOHPWUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O4S/c1-2-3-15-33-26(37)17-35-27(38)18-41-30(21-9-14-24-25(16-21)40-19-39-24)28-29(20-7-5-4-6-8-20)34-36(31(28)35)23-12-10-22(32)11-13-23/h4-14,16,30H,2-3,15,17-19H2,1H3,(H,33,37).

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

2-[4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-butylacetamide has a molecular weight of 572.66 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-butylacetamide is sourced from PubChem (CID 42799081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).