N-(3-cyano-4-fluorophenyl)-3-(2-hydroxybut-3-en-2-yl)-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide;ethane

C22H27FN4O3S — CID 154682126

About N-(3-cyano-4-fluorophenyl)-3-(2-hydroxybut-3-en-2-yl)-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide;ethane

N-(3-cyano-4-fluorophenyl)-3-(2-hydroxybut-3-en-2-yl)-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide;ethane (PubChem CID 154682126) has the molecular formula C22H27FN4O3S and a molecular weight of 446.55 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-3-(2-hydroxybut-3-en-2-yl)-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide;ethane.

Molecular Properties

• Compound Name: N-(3-cyano-4-fluorophenyl)-3-(2-hydroxybut-3-en-2-yl)-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide;ethane
• PubChem CID: 154682126
• Molecular Formula: C22H27FN4O3S
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.18
• IUPAC Name: N-(3-cyano-4-fluorophenyl)-3-(2-hydroxybut-3-en-2-yl)-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide;ethane
• SMILES: C=CC(C)(O)C1CCc2c(cn(C)c2C(=O)Nc2ccc(F)c(C#N)c2)S(=O)N1.CC
• InChI: InChI=1S/C20H21FN4O3S.C2H6/c1-4-20(2,27)17-8-6-14-16(29(28)24-17)11-25(3)18(14)19(26)23-13-5-7-15(21)12(9-13)10-22;1-2/h4-5,7,9,11,17,24,27H,1,6,8H2,2-3H3,(H,23,26);1-2H3
• InChIKey: BFENTJVHAKCOFW-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 107.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-3-(2-hydroxybut-3-en-2-yl)-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide;ethane?

The IUPAC name of N-(3-cyano-4-fluorophenyl)-3-(2-hydroxybut-3-en-2-yl)-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide;ethane (CID 154682126) is N-(3-cyano-4-fluorophenyl)-3-(2-hydroxybut-3-en-2-yl)-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide;ethane.

What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-3-(2-hydroxybut-3-en-2-yl)-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide;ethane?

The canonical SMILES for N-(3-cyano-4-fluorophenyl)-3-(2-hydroxybut-3-en-2-yl)-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide;ethane is C=CC(C)(O)C1CCc2c(cn(C)c2C(=O)Nc2ccc(F)c(C#N)c2)S(=O)N1.CC.

What is the InChIKey of N-(3-cyano-4-fluorophenyl)-3-(2-hydroxybut-3-en-2-yl)-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide;ethane?

The InChIKey is BFENTJVHAKCOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S.C2H6/c1-4-20(2,27)17-8-6-14-16(29(28)24-17)11-25(3)18(14)19(26)23-13-5-7-15(21)12(9-13)10-22;1-2/h4-5,7,9,11,17,24,27H,1,6,8H2,2-3H3,(H,23,26);1-2H3.

What are the key properties of N-(3-cyano-4-fluorophenyl)-3-(2-hydroxybut-3-en-2-yl)-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide;ethane?

N-(3-cyano-4-fluorophenyl)-3-(2-hydroxybut-3-en-2-yl)-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide;ethane has a molecular weight of 446.55 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-4-fluorophenyl)-3-(2-hydroxybut-3-en-2-yl)-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide;ethane is sourced from PubChem (CID 154682126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).