N-ethyl-N'-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

C22H29FIN5O — CID 119144709

About N-ethyl-N'-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

N-ethyl-N'-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (PubChem CID 119144709) has the molecular formula C22H29FIN5O and a molecular weight of 525.41 g/mol. Its IUPAC name is N-ethyl-N'-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
• PubChem CID: 119144709
• Molecular Formula: C22H29FIN5O
• Molecular Weight: 525.41 g/mol
• Exact Mass: 525.14
• IUPAC Name: N-ethyl-N'-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cn(-c2ccc(F)cc2)nc1C)N1CC2C3CCC(O3)C2C1.I
• InChI: InChI=1S/C22H28FN5O.HI/c1-3-24-22(27-12-18-19(13-27)21-9-8-20(18)29-21)25-10-15-11-28(26-14(15)2)17-6-4-16(23)5-7-17;/h4-7,11,18-21H,3,8-10,12-13H2,1-2H3,(H,24,25);1H
• InChIKey: GRYOBUPHNFTOKM-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 54.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.41
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (CID 119144709) is N-ethyl-N'-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-N'-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-N'-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is CCN/C(=N\Cc1cn(-c2ccc(F)cc2)nc1C)N1CC2C3CCC(O3)C2C1.I.

What is the InChIKey of N-ethyl-N'-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?

The InChIKey is GRYOBUPHNFTOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O.HI/c1-3-24-22(27-12-18-19(13-27)21-9-8-20(18)29-21)25-10-15-11-28(26-14(15)2)17-6-4-16(23)5-7-17;/h4-7,11,18-21H,3,8-10,12-13H2,1-2H3,(H,24,25);1H.

What are the key properties of N-ethyl-N'-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?

N-ethyl-N'-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide has a molecular weight of 525.41 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 119144709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).