N-(3-cyano-4-fluorophenyl)-3-(hydroxymethyl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;ethene

C18H19FN4O4S — CID 154682038

About N-(3-cyano-4-fluorophenyl)-3-(hydroxymethyl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;ethene

N-(3-cyano-4-fluorophenyl)-3-(hydroxymethyl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;ethene (PubChem CID 154682038) has the molecular formula C18H19FN4O4S and a molecular weight of 406.44 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-3-(hydroxymethyl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;ethene.

Molecular Properties

• Compound Name: N-(3-cyano-4-fluorophenyl)-3-(hydroxymethyl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;ethene
• PubChem CID: 154682038
• Molecular Formula: C18H19FN4O4S
• Molecular Weight: 406.44 g/mol
• Exact Mass: 406.11
• IUPAC Name: N-(3-cyano-4-fluorophenyl)-3-(hydroxymethyl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;ethene
• SMILES: C=C.Cn1cc2c(c1C(=O)Nc1ccc(F)c(C#N)c1)OCC(CO)NS2=O
• InChI: InChI=1S/C16H15FN4O4S.C2H4/c1-21-6-13-15(25-8-11(7-22)20-26(13)24)14(21)16(23)19-10-2-3-12(17)9(4-10)5-18;1-2/h2-4,6,11,20,22H,7-8H2,1H3,(H,19,23);1-2H2
• InChIKey: XRSHKSAIXRNEQR-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 116.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.44
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(hydroxymethyl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;ethene?

The IUPAC name of N-(3-cyano-4-fluorophenyl)-3-(hydroxymethyl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;ethene (CID 154682038) is N-(3-cyano-4-fluorophenyl)-3-(hydroxymethyl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;ethene.

What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-3-(hydroxymethyl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;ethene?

The canonical SMILES for N-(3-cyano-4-fluorophenyl)-3-(hydroxymethyl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;ethene is C=C.Cn1cc2c(c1C(=O)Nc1ccc(F)c(C#N)c1)OCC(CO)NS2=O.

What is the InChIKey of N-(3-cyano-4-fluorophenyl)-3-(hydroxymethyl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;ethene?

The InChIKey is XRSHKSAIXRNEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O4S.C2H4/c1-21-6-13-15(25-8-11(7-22)20-26(13)24)14(21)16(23)19-10-2-3-12(17)9(4-10)5-18;1-2/h2-4,6,11,20,22H,7-8H2,1H3,(H,19,23);1-2H2.

What are the key properties of N-(3-cyano-4-fluorophenyl)-3-(hydroxymethyl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;ethene?

N-(3-cyano-4-fluorophenyl)-3-(hydroxymethyl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;ethene has a molecular weight of 406.44 g/mol, XLogP of 1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-4-fluorophenyl)-3-(hydroxymethyl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;ethene is sourced from PubChem (CID 154682038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).