1-[(3,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-N-(2-oxoethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carboxamide

C18H16F2N2O5 — CID 155440127

About 1-[(3,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-N-(2-oxoethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-N-(2-oxoethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carboxamide (PubChem CID 155440127) has the molecular formula C18H16F2N2O5 and a molecular weight of 378.33 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-N-(2-oxoethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-N-(2-oxoethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carboxamide
• PubChem CID: 155440127
• Molecular Formula: C18H16F2N2O5
• Molecular Weight: 378.33 g/mol
• Exact Mass: 378.10
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-N-(2-oxoethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carboxamide
• SMILES: O=CCNC(=O)c1c(O)c2c(n(Cc3ccc(F)c(F)c3)c1=O)COCC2
• InChI: InChI=1S/C18H16F2N2O5/c19-12-2-1-10(7-13(12)20)8-22-14-9-27-6-3-11(14)16(24)15(18(22)26)17(25)21-4-5-23/h1-2,5,7,24H,3-4,6,8-9H2,(H,21,25)
• InChIKey: VONIQNAPUQXHST-UHFFFAOYSA-N
• XLogP: 0.88
• TPSA: 97.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.33
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-N-(2-oxoethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carboxamide?

The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-N-(2-oxoethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carboxamide (CID 155440127) is 1-[(3,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-N-(2-oxoethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carboxamide.

What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-N-(2-oxoethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carboxamide?

The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-N-(2-oxoethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carboxamide is O=CCNC(=O)c1c(O)c2c(n(Cc3ccc(F)c(F)c3)c1=O)COCC2.

What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-N-(2-oxoethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carboxamide?

The InChIKey is VONIQNAPUQXHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O5/c19-12-2-1-10(7-13(12)20)8-22-14-9-27-6-3-11(14)16(24)15(18(22)26)17(25)21-4-5-23/h1-2,5,7,24H,3-4,6,8-9H2,(H,21,25).

What are the key properties of 1-[(3,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-N-(2-oxoethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carboxamide?

1-[(3,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-N-(2-oxoethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carboxamide has a molecular weight of 378.33 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-N-(2-oxoethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 155440127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).