4-[[(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-[1-(3-formyl-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]benzenecarboximidamide;methanol

C27H28FN7O6 — CID 143547849

About 4-[[(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-[1-(3-formyl-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]benzenecarboximidamide;methanol

4-[[(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-[1-(3-formyl-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]benzenecarboximidamide;methanol (PubChem CID 143547849) has the molecular formula C27H28FN7O6 and a molecular weight of 565.56 g/mol. Its IUPAC name is 4-[[(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-[1-(3-formyl-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]benzenecarboximidamide;methanol.

Molecular Properties

• Compound Name: 4-[[(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-[1-(3-formyl-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]benzenecarboximidamide;methanol
• PubChem CID: 143547849
• Molecular Formula: C27H28FN7O6
• Molecular Weight: 565.56 g/mol
• Exact Mass: 565.21
• IUPAC Name: 4-[[(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-[1-(3-formyl-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]benzenecarboximidamide;methanol
• SMILES: CO.[H]/N=C(\N)c1ccc(NC(c2nn(-c3ncccc3C=O)c(=O)[nH]2)c2cc(OC)c3c(c2F)OCCCO3)cc1
• InChI: InChI=1S/C26H24FN7O5.CH4O/c1-37-18-12-17(19(27)22-21(18)38-10-3-11-39-22)20(31-16-7-5-14(6-8-16)23(28)29)24-32-26(36)34(33-24)25-15(13-35)4-2-9-30-25;1-2/h2,4-9,12-13,20,31H,3,10-11H2,1H3,(H3,28,29)(H,32,33,36);2H,1H3
• InChIKey: ZQWJOLJSZWLDBF-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 190.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.56
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-[1-(3-formyl-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]benzenecarboximidamide;methanol?

The IUPAC name of 4-[[(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-[1-(3-formyl-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]benzenecarboximidamide;methanol (CID 143547849) is 4-[[(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-[1-(3-formyl-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]benzenecarboximidamide;methanol.

What is the SMILES notation for 4-[[(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-[1-(3-formyl-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]benzenecarboximidamide;methanol?

The canonical SMILES for 4-[[(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-[1-(3-formyl-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]benzenecarboximidamide;methanol is CO.[H]/N=C(\N)c1ccc(NC(c2nn(-c3ncccc3C=O)c(=O)[nH]2)c2cc(OC)c3c(c2F)OCCCO3)cc1.

What is the InChIKey of 4-[[(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-[1-(3-formyl-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]benzenecarboximidamide;methanol?

The InChIKey is ZQWJOLJSZWLDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O5.CH4O/c1-37-18-12-17(19(27)22-21(18)38-10-3-11-39-22)20(31-16-7-5-14(6-8-16)23(28)29)24-32-26(36)34(33-24)25-15(13-35)4-2-9-30-25;1-2/h2,4-9,12-13,20,31H,3,10-11H2,1H3,(H3,28,29)(H,32,33,36);2H,1H3.

What are the key properties of 4-[[(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-[1-(3-formyl-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]benzenecarboximidamide;methanol?

4-[[(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-[1-(3-formyl-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]benzenecarboximidamide;methanol has a molecular weight of 565.56 g/mol, XLogP of 2.17, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-[1-(3-formyl-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]benzenecarboximidamide;methanol is sourced from PubChem (CID 143547849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).