2-(3H-benzimidazol-5-yl)-3-(3-fluorophenyl)-3a,7a-dihydro-3H-isoindol-1-one

C21H16FN3O — CID 131635508

IUPAC2-(3H-benzimidazol-5-yl)-3-(3-fluorophenyl)-3a,7a-dihydro-3H-isoindol-1-one
SMILESO=C1C2C=CC=CC2C(c2cccc(F)c2)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C21H16FN3O/c22-14-5-3-4-13(10-14)20-16-6-1-2-7-17(16)21(26)25(20)15-8-9-18-19(11-15)24-12-23-18/h1-12,16-17,20H,(H,23,24)
InChIKeyAXGOBNZDSAVKKO-UHFFFAOYSA-N
MW345.38 g/mol
LogP4.15
Rot. Bonds2

About 2-(3H-benzimidazol-5-yl)-3-(3-fluorophenyl)-3a,7a-dihydro-3H-isoindol-1-one

2-(3H-benzimidazol-5-yl)-3-(3-fluorophenyl)-3a,7a-dihydro-3H-isoindol-1-one (PubChem CID 131635508) has the molecular formula C21H16FN3O and a molecular weight of 345.38 g/mol. Its IUPAC name is 2-(3H-benzimidazol-5-yl)-3-(3-fluorophenyl)-3a,7a-dihydro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(3H-benzimidazol-5-yl)-3-(3-fluorophenyl)-3a,7a-dihydro-3H-isoindol-1-one
PubChem CID131635508
Molecular FormulaC21H16FN3O
Molecular Weight345.38 g/mol
Exact Mass345.13
IUPAC Name2-(3H-benzimidazol-5-yl)-3-(3-fluorophenyl)-3a,7a-dihydro-3H-isoindol-1-one
SMILESO=C1C2C=CC=CC2C(c2cccc(F)c2)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C21H16FN3O/c22-14-5-3-4-13(10-14)20-16-6-1-2-7-17(16)21(26)25(20)15-8-9-18-19(11-15)24-12-23-18/h1-12,16-17,20H,(H,23,24)
InChIKeyAXGOBNZDSAVKKO-UHFFFAOYSA-N
XLogP4.15
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-1-(3H-benzimidazol-5-yl)-4-phenylazetidin-2-one
CID 138503619
1-(3H-benzimidazol-5-yl)-5-(3-phenylphenyl)imidazolidin-2-one
CID 58229098
(4S)-3-(3H-benzimidazol-5-yl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 51029940
3-(3H-benzimidazol-5-yl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 67036550
1-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-3-(hydroxymethyl)azetidin-2-one
CID 167271312
1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-methylazetidin-2-one
CID 167271539
1-(3H-benzimidazol-5-yl)-4-hexanoyl-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 123494079
(4S)-3-(3H-benzimidazol-5-yl)-4-(3-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one
CID 58229168
3-(3H-benzimidazol-5-yl)-4-(3-piperidin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 67036307
1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrolidine-2,3-dione
CID 90950346
(3R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylazetidin-2-one
CID 167272190
1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione
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Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazol-5-yl)-3-(3-fluorophenyl)-3a,7a-dihydro-3H-isoindol-1-one?
The IUPAC name of 2-(3H-benzimidazol-5-yl)-3-(3-fluorophenyl)-3a,7a-dihydro-3H-isoindol-1-one (CID 131635508) is 2-(3H-benzimidazol-5-yl)-3-(3-fluorophenyl)-3a,7a-dihydro-3H-isoindol-1-one.
What is the SMILES notation for 2-(3H-benzimidazol-5-yl)-3-(3-fluorophenyl)-3a,7a-dihydro-3H-isoindol-1-one?
The canonical SMILES for 2-(3H-benzimidazol-5-yl)-3-(3-fluorophenyl)-3a,7a-dihydro-3H-isoindol-1-one is O=C1C2C=CC=CC2C(c2cccc(F)c2)N1c1ccc2nc[nH]c2c1.
What is the InChIKey of 2-(3H-benzimidazol-5-yl)-3-(3-fluorophenyl)-3a,7a-dihydro-3H-isoindol-1-one?
The InChIKey is AXGOBNZDSAVKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O/c22-14-5-3-4-13(10-14)20-16-6-1-2-7-17(16)21(26)25(20)15-8-9-18-19(11-15)24-12-23-18/h1-12,16-17,20H,(H,23,24).
What are the key properties of 2-(3H-benzimidazol-5-yl)-3-(3-fluorophenyl)-3a,7a-dihydro-3H-isoindol-1-one?
2-(3H-benzimidazol-5-yl)-3-(3-fluorophenyl)-3a,7a-dihydro-3H-isoindol-1-one has a molecular weight of 345.38 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-benzimidazol-5-yl)-3-(3-fluorophenyl)-3a,7a-dihydro-3H-isoindol-1-one is sourced from PubChem (CID 131635508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).