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

C32H27FN4O3 — CID 146381100

IUPAC2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(4-morpholin-4-ylphenyl)-3H-isoindol-1-one
SMILESO=C1c2cc(-c3ccc(N4CCOCC4)cc3)ccc2CN1C(c1nc2ccccc2[nH]1)c1cc(F)ccc1O
InChIInChI=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)
InChIKeyOZBUSQABYCZLJD-UHFFFAOYSA-N
MW534.59 g/mol
LogP5.66
Rot. Bonds5

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 Name2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(4-morpholin-4-ylphenyl)-3H-isoindol-1-one
PubChem CID146381100
Molecular FormulaC32H27FN4O3
Molecular Weight534.59 g/mol
Exact Mass534.21
IUPAC Name2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(4-morpholin-4-ylphenyl)-3H-isoindol-1-one
SMILESO=C1c2cc(-c3ccc(N4CCOCC4)cc3)ccc2CN1C(c1nc2ccccc2[nH]1)c1cc(F)ccc1O
InChIInChI=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)
InChIKeyOZBUSQABYCZLJD-UHFFFAOYSA-N
XLogP5.66
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.59
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-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).