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

C22H16FN3O2 — CID 146381610

IUPAC2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1C(c1nc2ccccc2[nH]1)c1cc(F)ccc1O
InChIInChI=1S/C22H16FN3O2/c23-14-9-10-19(27)16(11-14)20(21-24-17-7-3-4-8-18(17)25-21)26-12-13-5-1-2-6-15(13)22(26)28/h1-11,20,27H,12H2,(H,24,25)
InChIKeyLMEYETCTENDTEH-UHFFFAOYSA-N
MW373.39 g/mol
LogP4.15
Rot. Bonds3

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

2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one (PubChem CID 146381610) has the molecular formula C22H16FN3O2 and a molecular weight of 373.39 g/mol. Its IUPAC name is 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one
PubChem CID146381610
Molecular FormulaC22H16FN3O2
Molecular Weight373.39 g/mol
Exact Mass373.12
IUPAC Name2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1C(c1nc2ccccc2[nH]1)c1cc(F)ccc1O
InChIInChI=1S/C22H16FN3O2/c23-14-9-10-19(27)16(11-14)20(21-24-17-7-3-4-8-18(17)25-21)26-12-13-5-1-2-6-15(13)22(26)28/h1-11,20,27H,12H2,(H,24,25)
InChIKeyLMEYETCTENDTEH-UHFFFAOYSA-N
XLogP4.15
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzamide, N-1H-benzimidazol-2-yl-2-hydroxy-
CID 583995
H-Dmt-Aba-Gly-NH-CH2-Bid
CID 11721803
(S)-3-((S)-2-((S)-2-amino-3-(2,6-difluoro-4-hydroxyphenyl)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamido)-3-(1H-benzo[d]imidazol-2-yl)propanoic acid
CID 49863698
(S)-3-((S)-2-((S)-2-amino-3-(4-hydroxyphenyl)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamido)-3-(1H-benzo[d]imidazol-2-yl)propanoic acid
CID 49863699
(S)-N-((1H-benzo[d]imidazol-2-yl)methyl)-2-((S)-2-amino-3-(4-hydroxyphenyl)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 49863721
N-[1-(2-Diethylamino-ethyl)-1H-benzoimidazol-2-yl]-2-hydroxy-benzamide
CID 1075578
2-Amino-1-[3-(1H-benzoimidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-phenyl)-propan-1-one
CID 11235302
2-[[3-[[1-(2-Dimethylaminoethyl)benzimidazol-2-yl]methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoic acid
CID 15956503
6-[4-(1H-Benzoimidazol-2-yl)-piperazin-1-yl]-1-(2-hydroxy-phenyl)-hexan-1-one
CID 11101259
4-[[3-(1H-benzimidazol-2-ylmethyl)-2-oxobenzimidazol-1-yl]methyl]benzoic acid
CID 44408145
3-[[3-(1H-benzimidazol-2-ylmethyl)-2-oxobenzimidazol-1-yl]methyl]benzoic acid
CID 44408146
1-(1H-benzimidazol-2-ylmethyl)-3-[(4-hydroxyphenyl)methyl]benzimidazol-2-one
CID 44408256

Frequently Asked Questions

What is the IUPAC name of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one (CID 146381610) is 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one is O=C1c2ccccc2CN1C(c1nc2ccccc2[nH]1)c1cc(F)ccc1O.
What is the InChIKey of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is LMEYETCTENDTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O2/c23-14-9-10-19(27)16(11-14)20(21-24-17-7-3-4-8-18(17)25-21)26-12-13-5-1-2-6-15(13)22(26)28/h1-11,20,27H,12H2,(H,24,25).
What are the key properties of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one?
2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 373.39 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 146381610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).