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

C33H23FN4O2 — CID 146387407

IUPAC2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(4-pyridin-4-ylphenyl)-3H-isoindol-1-one
SMILESO=C1c2cc(-c3ccc(-c4ccncc4)cc3)ccc2CN1C(c1nc2ccccc2[nH]1)c1cc(F)ccc1O
InChIInChI=1S/C33H23FN4O2/c34-25-11-12-30(39)27(18-25)31(32-36-28-3-1-2-4-29(28)37-32)38-19-24-10-9-23(17-26(24)33(38)40)21-7-5-20(6-8-21)22-13-15-35-16-14-22/h1-18,31,39H,19H2,(H,36,37)
InChIKeyRPJGXNWQZKQXFU-UHFFFAOYSA-N
MW526.57 g/mol
LogP6.88
Rot. Bonds5

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

2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(4-pyridin-4-ylphenyl)-3H-isoindol-1-one (PubChem CID 146387407) has the molecular formula C33H23FN4O2 and a molecular weight of 526.57 g/mol. Its IUPAC name is 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(4-pyridin-4-ylphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(4-pyridin-4-ylphenyl)-3H-isoindol-1-one
PubChem CID146387407
Molecular FormulaC33H23FN4O2
Molecular Weight526.57 g/mol
Exact Mass526.18
IUPAC Name2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(4-pyridin-4-ylphenyl)-3H-isoindol-1-one
SMILESO=C1c2cc(-c3ccc(-c4ccncc4)cc3)ccc2CN1C(c1nc2ccccc2[nH]1)c1cc(F)ccc1O
InChIInChI=1S/C33H23FN4O2/c34-25-11-12-30(39)27(18-25)31(32-36-28-3-1-2-4-29(28)37-32)38-19-24-10-9-23(17-26(24)33(38)40)21-7-5-20(6-8-21)22-13-15-35-16-14-22/h1-18,31,39H,19H2,(H,36,37)
InChIKeyRPJGXNWQZKQXFU-UHFFFAOYSA-N
XLogP6.88
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.57
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(4-pyridin-4-ylphenyl)-3H-isoindol-1-one?
The IUPAC name of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(4-pyridin-4-ylphenyl)-3H-isoindol-1-one (CID 146387407) is 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(4-pyridin-4-ylphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(4-pyridin-4-ylphenyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(4-pyridin-4-ylphenyl)-3H-isoindol-1-one is O=C1c2cc(-c3ccc(-c4ccncc4)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-pyridin-4-ylphenyl)-3H-isoindol-1-one?
The InChIKey is RPJGXNWQZKQXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23FN4O2/c34-25-11-12-30(39)27(18-25)31(32-36-28-3-1-2-4-29(28)37-32)38-19-24-10-9-23(17-26(24)33(38)40)21-7-5-20(6-8-21)22-13-15-35-16-14-22/h1-18,31,39H,19H2,(H,36,37).
What are the key properties of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(4-pyridin-4-ylphenyl)-3H-isoindol-1-one?
2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(4-pyridin-4-ylphenyl)-3H-isoindol-1-one has a molecular weight of 526.57 g/mol, XLogP of 6.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(4-pyridin-4-ylphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 146387407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).