1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)-N-[[3-[(Z)-1-(2-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]methanamine

C21H24FN5O2 — CID 155030940

About 1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)-N-[[3-[(Z)-1-(2-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]methanamine

1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)-N-[[3-[(Z)-1-(2-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]methanamine (PubChem CID 155030940) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is 1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)-N-[[3-[(Z)-1-(2-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]methanamine.

Molecular Properties

• Compound Name: 1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)-N-[[3-[(Z)-1-(2-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]methanamine
• PubChem CID: 155030940
• Molecular Formula: C21H24FN5O2
• Molecular Weight: 397.45 g/mol
• Exact Mass: 397.19
• IUPAC Name: 1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)-N-[[3-[(Z)-1-(2-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]methanamine
• SMILES: C=N/C=C(/C1=CCOC(C)C1)c1nncn1CNCc1c(F)ccc2c1CCO2
• InChI: InChI=1S/C21H24FN5O2/c1-14-9-15(5-7-28-14)17(10-23-2)21-26-25-13-27(21)12-24-11-18-16-6-8-29-20(16)4-3-19(18)22/h3-5,10,13-14,24H,2,6-9,11-12H2,1H3/b17-10-
• InChIKey: AXCVETJAUGYQNN-YVLHZVERSA-N
• XLogP: 2.88
• TPSA: 73.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.45
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)-N-[[3-[(Z)-1-(2-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]methanamine?

The IUPAC name of 1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)-N-[[3-[(Z)-1-(2-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]methanamine (CID 155030940) is 1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)-N-[[3-[(Z)-1-(2-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]methanamine.

What is the SMILES notation for 1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)-N-[[3-[(Z)-1-(2-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]methanamine?

The canonical SMILES for 1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)-N-[[3-[(Z)-1-(2-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]methanamine is C=N/C=C(/C1=CCOC(C)C1)c1nncn1CNCc1c(F)ccc2c1CCO2.

What is the InChIKey of 1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)-N-[[3-[(Z)-1-(2-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]methanamine?

The InChIKey is AXCVETJAUGYQNN-YVLHZVERSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-14-9-15(5-7-28-14)17(10-23-2)21-26-25-13-27(21)12-24-11-18-16-6-8-29-20(16)4-3-19(18)22/h3-5,10,13-14,24H,2,6-9,11-12H2,1H3/b17-10-.

What are the key properties of 1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)-N-[[3-[(Z)-1-(2-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]methanamine?

1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)-N-[[3-[(Z)-1-(2-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]methanamine has a molecular weight of 397.45 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)-N-[[3-[(Z)-1-(2-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]methanamine is sourced from PubChem (CID 155030940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).