3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[2-(2-fluorophenyl)ethyl]-3H-isoindol-1-one

C25H22FN5O — CID 53301669

IUPAC3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[2-(2-fluorophenyl)ethyl]-3H-isoindol-1-one
SMILESCc1cccc(C)c1-n1nnnc1C1c2ccccc2C(=O)N1CCc1ccccc1F
InChIInChI=1S/C25H22FN5O/c1-16-8-7-9-17(2)22(16)31-24(27-28-29-31)23-19-11-4-5-12-20(19)25(32)30(23)15-14-18-10-3-6-13-21(18)26/h3-13,23H,14-15H2,1-2H3
InChIKeyMCEGMSFUKRRNNF-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.21
Rot. Bonds5

About 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[2-(2-fluorophenyl)ethyl]-3H-isoindol-1-one

3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[2-(2-fluorophenyl)ethyl]-3H-isoindol-1-one (PubChem CID 53301669) has the molecular formula C25H22FN5O and a molecular weight of 427.48 g/mol. Its IUPAC name is 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[2-(2-fluorophenyl)ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[2-(2-fluorophenyl)ethyl]-3H-isoindol-1-one
PubChem CID53301669
Molecular FormulaC25H22FN5O
Molecular Weight427.48 g/mol
Exact Mass427.18
IUPAC Name3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[2-(2-fluorophenyl)ethyl]-3H-isoindol-1-one
SMILESCc1cccc(C)c1-n1nnnc1C1c2ccccc2C(=O)N1CCc1ccccc1F
InChIInChI=1S/C25H22FN5O/c1-16-8-7-9-17(2)22(16)31-24(27-28-29-31)23-19-11-4-5-12-20(19)25(32)30(23)15-14-18-10-3-6-13-21(18)26/h3-13,23H,14-15H2,1-2H3
InChIKeyMCEGMSFUKRRNNF-UHFFFAOYSA-N
XLogP4.21
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]isoindole-1,3-dione
CID 14851836
2-[4-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]but-3-ynyl]isoindole-1,3-dione
CID 14851868
2-[3-[1-ethyl-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]isoindole-1,3-dione
CID 14851895
5-[1-(2,6-Dimethylphenyl)tetrazol-5-yl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 53300742
3-(1-(2,6-dimethylphenyl)-1H-tetrazol-5-yl)-2-(4-methylbenzyl)isoindolin-1-one
CID 53301634
3-(1-benzyl-1H-tetrazol-5-yl)-2-(3-fluorobenzyl)isoindolin-1-one
CID 53301637
2-(3-fluorobenzyl)-3-(1-isopropyl-1H-tetrazol-5-yl)isoindolin-1-one
CID 53301647
2-cyclopropyl-3-(1-(2,6-dimethylphenyl)-1H-tetrazol-5-yl)isoindolin-1-one
CID 53301675
3-(1-benzyl-1H-tetrazol-5-yl)-2-(2-fluorophenethyl)isoindolin-1-one
CID 53301676
2-(2-fluorophenethyl)-3-(1-isopropyl-1H-tetrazol-5-yl)isoindolin-1-one
CID 53301686
N-((1-(4-fluorophenyl)-1H-tetrazol-5-yl)methyl)-2-naphthamide
CID 16799290
5-[1-(2,6-Dimethylphenyl)tetrazol-5-yl]-1-[(4-fluorophenyl)methyl]-5-methylpyrrolidin-2-one
CID 53300744

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[2-(2-fluorophenyl)ethyl]-3H-isoindol-1-one?
The IUPAC name of 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[2-(2-fluorophenyl)ethyl]-3H-isoindol-1-one (CID 53301669) is 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[2-(2-fluorophenyl)ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[2-(2-fluorophenyl)ethyl]-3H-isoindol-1-one?
The canonical SMILES for 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[2-(2-fluorophenyl)ethyl]-3H-isoindol-1-one is Cc1cccc(C)c1-n1nnnc1C1c2ccccc2C(=O)N1CCc1ccccc1F.
What is the InChIKey of 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[2-(2-fluorophenyl)ethyl]-3H-isoindol-1-one?
The InChIKey is MCEGMSFUKRRNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O/c1-16-8-7-9-17(2)22(16)31-24(27-28-29-31)23-19-11-4-5-12-20(19)25(32)30(23)15-14-18-10-3-6-13-21(18)26/h3-13,23H,14-15H2,1-2H3.
What are the key properties of 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[2-(2-fluorophenyl)ethyl]-3H-isoindol-1-one?
3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[2-(2-fluorophenyl)ethyl]-3H-isoindol-1-one has a molecular weight of 427.48 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[2-(2-fluorophenyl)ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 53301669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).