methyl 4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C22H25FN6O3 — CID 155030906

About methyl 4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

methyl 4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 155030906) has the molecular formula C22H25FN6O3 and a molecular weight of 440.48 g/mol. Its IUPAC name is methyl 4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 155030906
• Molecular Formula: C22H25FN6O3
• Molecular Weight: 440.48 g/mol
• Exact Mass: 440.20
• IUPAC Name: methyl 4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: C=N/C=C(/C1=CCN(C(=O)OC)CC1)c1nncn1CNCc1c(F)ccc2c1CCO2
• InChI: InChI=1S/C22H25FN6O3/c1-24-11-17(15-5-8-28(9-6-15)22(30)31-2)21-27-26-14-29(21)13-25-12-18-16-7-10-32-20(16)4-3-19(18)23/h3-5,11,14,25H,1,6-10,12-13H2,2H3/b17-11-
• InChIKey: NXSBRNXDSFTXFU-BOPFTXTBSA-N
• XLogP: 2.54
• TPSA: 93.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.48
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 155030906) is methyl 4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

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

The canonical SMILES for methyl 4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is C=N/C=C(/C1=CCN(C(=O)OC)CC1)c1nncn1CNCc1c(F)ccc2c1CCO2.

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

The InChIKey is NXSBRNXDSFTXFU-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H25FN6O3/c1-24-11-17(15-5-8-28(9-6-15)22(30)31-2)21-27-26-14-29(21)13-25-12-18-16-7-10-32-20(16)4-3-19(18)23/h3-5,11,14,25H,1,6-10,12-13H2,2H3/b17-11-.

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

methyl 4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 440.48 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 155030906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).