2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-[2-(dimethylamino)ethoxy]phenyl]-3H-isoindol-1-one

C32H29FN4O3 — CID 164884007

About 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-[2-(dimethylamino)ethoxy]phenyl]-3H-isoindol-1-one

2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-[2-(dimethylamino)ethoxy]phenyl]-3H-isoindol-1-one (PubChem CID 164884007) has the molecular formula C32H29FN4O3 and a molecular weight of 536.61 g/mol. Its IUPAC name is 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-[2-(dimethylamino)ethoxy]phenyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-[2-(dimethylamino)ethoxy]phenyl]-3H-isoindol-1-one
• PubChem CID: 164884007
• Molecular Formula: C32H29FN4O3
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.22
• IUPAC Name: 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-[2-(dimethylamino)ethoxy]phenyl]-3H-isoindol-1-one
• SMILES: CN(C)CCOc1ccc(-c2ccc3c(c2)C(=O)N(C(c2nc4ccccc4[nH]2)c2cc(F)ccc2O)C3)cc1
• InChI: InChI=1S/C32H29FN4O3/c1-36(2)15-16-40-24-12-9-20(10-13-24)21-7-8-22-19-37(32(39)25(22)17-21)30(26-18-23(33)11-14-29(26)38)31-34-27-5-3-4-6-28(27)35-31/h3-14,17-18,30,38H,15-16,19H2,1-2H3,(H,34,35)
• InChIKey: KIUIMERAEDXEPL-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 81.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-[2-(dimethylamino)ethoxy]phenyl]-3H-isoindol-1-one?

The IUPAC name of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-[2-(dimethylamino)ethoxy]phenyl]-3H-isoindol-1-one (CID 164884007) is 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-[2-(dimethylamino)ethoxy]phenyl]-3H-isoindol-1-one.

What is the SMILES notation for 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-[2-(dimethylamino)ethoxy]phenyl]-3H-isoindol-1-one?

The canonical SMILES for 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-[2-(dimethylamino)ethoxy]phenyl]-3H-isoindol-1-one is CN(C)CCOc1ccc(-c2ccc3c(c2)C(=O)N(C(c2nc4ccccc4[nH]2)c2cc(F)ccc2O)C3)cc1.

What is the InChIKey of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-[2-(dimethylamino)ethoxy]phenyl]-3H-isoindol-1-one?

The InChIKey is KIUIMERAEDXEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN4O3/c1-36(2)15-16-40-24-12-9-20(10-13-24)21-7-8-22-19-37(32(39)25(22)17-21)30(26-18-23(33)11-14-29(26)38)31-34-27-5-3-4-6-28(27)35-31/h3-14,17-18,30,38H,15-16,19H2,1-2H3,(H,34,35).

What are the key properties of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-[2-(dimethylamino)ethoxy]phenyl]-3H-isoindol-1-one?

2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-[2-(dimethylamino)ethoxy]phenyl]-3H-isoindol-1-one has a molecular weight of 536.61 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-[2-(dimethylamino)ethoxy]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 164884007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).