5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-[(1-methylcyclopropyl)methyl]-3H-isoindol-1-one

C22H21FN4O — CID 58328337

IUPAC5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-[(1-methylcyclopropyl)methyl]-3H-isoindol-1-one
SMILESCc1c(-c2ccc3c(c2)CN(CC2(C)CC2)C3=O)nnn1-c1ccccc1F
InChIInChI=1S/C22H21FN4O/c1-14-20(24-25-27(14)19-6-4-3-5-18(19)23)15-7-8-17-16(11-15)12-26(21(17)28)13-22(2)9-10-22/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyADVWBCSMRAUWGR-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.14
Rot. Bonds4

About 5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-[(1-methylcyclopropyl)methyl]-3H-isoindol-1-one

5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-[(1-methylcyclopropyl)methyl]-3H-isoindol-1-one (PubChem CID 58328337) has the molecular formula C22H21FN4O and a molecular weight of 376.44 g/mol. Its IUPAC name is 5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-[(1-methylcyclopropyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-[(1-methylcyclopropyl)methyl]-3H-isoindol-1-one
PubChem CID58328337
Molecular FormulaC22H21FN4O
Molecular Weight376.44 g/mol
Exact Mass376.17
IUPAC Name5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-[(1-methylcyclopropyl)methyl]-3H-isoindol-1-one
SMILESCc1c(-c2ccc3c(c2)CN(CC2(C)CC2)C3=O)nnn1-c1ccccc1F
InChIInChI=1S/C22H21FN4O/c1-14-20(24-25-27(14)19-6-4-3-5-18(19)23)15-7-8-17-16(11-15)12-26(21(17)28)13-22(2)9-10-22/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyADVWBCSMRAUWGR-UHFFFAOYSA-N
XLogP4.14
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-(2-methylpropyl)-3H-isoindol-1-one
CID 11772945
2-ethoxy-5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2,3-dihydroinden-1-one
CID 23158365
2-cyclopropyl-5-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one
CID 23158354
5-[1-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]-2-cyclopropyl-3H-isoindol-1-one
CID 23158117
2-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-6-propyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 23158211
2-cyclopropyl-5-(5-methyl-1-phenyltriazol-4-yl)-3H-isoindol-1-one
CID 23158371
5-(5-methyl-1-phenyltriazol-4-yl)isoindole-1,3-dione
CID 11415460
5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 20937970
3-[6-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177240950
6-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-(2-methoxyethyl)imidazo[1,2-a]pyridine
CID 23158258
[1-(2-fluorophenyl)-5-methyltriazol-4-yl]methanol;hydrochloride
CID 155821941
6-(2-fluorophenyl)-2-[2-(2-fluorophenyl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 165177849

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-[(1-methylcyclopropyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-[(1-methylcyclopropyl)methyl]-3H-isoindol-1-one (CID 58328337) is 5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-[(1-methylcyclopropyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-[(1-methylcyclopropyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-[(1-methylcyclopropyl)methyl]-3H-isoindol-1-one is Cc1c(-c2ccc3c(c2)CN(CC2(C)CC2)C3=O)nnn1-c1ccccc1F.
What is the InChIKey of 5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-[(1-methylcyclopropyl)methyl]-3H-isoindol-1-one?
The InChIKey is ADVWBCSMRAUWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O/c1-14-20(24-25-27(14)19-6-4-3-5-18(19)23)15-7-8-17-16(11-15)12-26(21(17)28)13-22(2)9-10-22/h3-8,11H,9-10,12-13H2,1-2H3.
What are the key properties of 5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-[(1-methylcyclopropyl)methyl]-3H-isoindol-1-one?
5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-[(1-methylcyclopropyl)methyl]-3H-isoindol-1-one has a molecular weight of 376.44 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-[(1-methylcyclopropyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 58328337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).