2-[[4-[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide

C26H26FN7O3 — CID 54114233

About 2-[[4-[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide

2-[[4-[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide (PubChem CID 54114233) has the molecular formula C26H26FN7O3 and a molecular weight of 503.54 g/mol. Its IUPAC name is 2-[[4-[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

• Compound Name: 2-[[4-[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
• PubChem CID: 54114233
• Molecular Formula: C26H26FN7O3
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.21
• IUPAC Name: 2-[[4-[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
• SMILES: [H]/N=C(\N)c1ccc2nc(Cc3nc4c(OCCn5c(O)c6c(c5O)CCCC6)cc(F)cc4[nH]3)[nH]c2c1
• InChI: InChI=1S/C26H26FN7O3/c27-14-10-19-23(20(11-14)37-8-7-34-25(35)15-3-1-2-4-16(15)26(34)36)33-22(32-19)12-21-30-17-6-5-13(24(28)29)9-18(17)31-21/h5-6,9-11,35-36H,1-4,7-8,12H2,(H3,28,29)(H,30,31)(H,32,33)
• InChIKey: NJFKZLOWEFYISK-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 161.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?

The IUPAC name of 2-[[4-[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide (CID 54114233) is 2-[[4-[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide.

What is the SMILES notation for 2-[[4-[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?

The canonical SMILES for 2-[[4-[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(Cc3nc4c(OCCn5c(O)c6c(c5O)CCCC6)cc(F)cc4[nH]3)[nH]c2c1.

What is the InChIKey of 2-[[4-[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?

The InChIKey is NJFKZLOWEFYISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O3/c27-14-10-19-23(20(11-14)37-8-7-34-25(35)15-3-1-2-4-16(15)26(34)36)33-22(32-19)12-21-30-17-6-5-13(24(28)29)9-18(17)31-21/h5-6,9-11,35-36H,1-4,7-8,12H2,(H3,28,29)(H,30,31)(H,32,33).

What are the key properties of 2-[[4-[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?

2-[[4-[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 503.54 g/mol, XLogP of 3.62, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 54114233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).