2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(4-morpholin-4-ylphenyl)-3H-isoindol-1-one

C32H27FN4O3 — CID 146381100

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

2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(4-morpholin-4-ylphenyl)-3H-isoindol-1-one (PubChem CID 146381100) has the molecular formula C32H27FN4O3 and a molecular weight of 534.59 g/mol. Its IUPAC name is 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(4-morpholin-4-ylphenyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(4-morpholin-4-ylphenyl)-3H-isoindol-1-one
• PubChem CID: 146381100
• Molecular Formula: C32H27FN4O3
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.21
• IUPAC Name: 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(4-morpholin-4-ylphenyl)-3H-isoindol-1-one
• SMILES: O=C1c2cc(-c3ccc(N4CCOCC4)cc3)ccc2CN1C(c1nc2ccccc2[nH]1)c1cc(F)ccc1O
• InChI: InChI=1S/C32H27FN4O3/c33-23-9-12-29(38)26(18-23)30(31-34-27-3-1-2-4-28(27)35-31)37-19-22-6-5-21(17-25(22)32(37)39)20-7-10-24(11-8-20)36-13-15-40-16-14-36/h1-12,17-18,30,38H,13-16,19H2,(H,34,35)
• InChIKey: OZBUSQABYCZLJD-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 81.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	5.66
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-morpholin-4-ylphenyl)-3H-isoindol-1-one?

The IUPAC name of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(4-morpholin-4-ylphenyl)-3H-isoindol-1-one (CID 146381100) is 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(4-morpholin-4-ylphenyl)-3H-isoindol-1-one.

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

The canonical SMILES for 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(4-morpholin-4-ylphenyl)-3H-isoindol-1-one is O=C1c2cc(-c3ccc(N4CCOCC4)cc3)ccc2CN1C(c1nc2ccccc2[nH]1)c1cc(F)ccc1O.

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

The InChIKey is OZBUSQABYCZLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN4O3/c33-23-9-12-29(38)26(18-23)30(31-34-27-3-1-2-4-28(27)35-31)37-19-22-6-5-21(17-25(22)32(37)39)20-7-10-24(11-8-20)36-13-15-40-16-14-36/h1-12,17-18,30,38H,13-16,19H2,(H,34,35).

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

2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(4-morpholin-4-ylphenyl)-3H-isoindol-1-one has a molecular weight of 534.59 g/mol, XLogP of 5.66, 5 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-morpholin-4-ylphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 146381100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).