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

C23H23FN4O2 — CID 23158107

IUPAC5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-[(3-methoxycyclobutyl)methyl]-3H-isoindol-1-one
SMILESCOC1CC(CN2Cc3cc(-c4nnn(-c5ccccc5F)c4C)ccc3C2=O)C1
InChIInChI=1S/C23H23FN4O2/c1-14-22(25-26-28(14)21-6-4-3-5-20(21)24)16-7-8-19-17(11-16)13-27(23(19)29)12-15-9-18(10-15)30-2/h3-8,11,15,18H,9-10,12-13H2,1-2H3
InChIKeyGCQNRINELFQGCJ-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.76
Rot. Bonds5

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

5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-[(3-methoxycyclobutyl)methyl]-3H-isoindol-1-one (PubChem CID 23158107) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is 5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-[(3-methoxycyclobutyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-[(3-methoxycyclobutyl)methyl]-3H-isoindol-1-one
PubChem CID23158107
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-[(3-methoxycyclobutyl)methyl]-3H-isoindol-1-one
SMILESCOC1CC(CN2Cc3cc(-c4nnn(-c5ccccc5F)c4C)ccc3C2=O)C1
InChIInChI=1S/C23H23FN4O2/c1-14-22(25-26-28(14)21-6-4-3-5-20(21)24)16-7-8-19-17(11-16)13-27(23(19)29)12-15-9-18(10-15)30-2/h3-8,11,15,18H,9-10,12-13H2,1-2H3
InChIKeyGCQNRINELFQGCJ-UHFFFAOYSA-N
XLogP3.76
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-[(3-methoxycyclobutyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-[(3-methoxycyclobutyl)methyl]-3H-isoindol-1-one (CID 23158107) is 5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-[(3-methoxycyclobutyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-[(3-methoxycyclobutyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-[(3-methoxycyclobutyl)methyl]-3H-isoindol-1-one is COC1CC(CN2Cc3cc(-c4nnn(-c5ccccc5F)c4C)ccc3C2=O)C1.
What is the InChIKey of 5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-[(3-methoxycyclobutyl)methyl]-3H-isoindol-1-one?
The InChIKey is GCQNRINELFQGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-14-22(25-26-28(14)21-6-4-3-5-20(21)24)16-7-8-19-17(11-16)13-27(23(19)29)12-15-9-18(10-15)30-2/h3-8,11,15,18H,9-10,12-13H2,1-2H3.
What are the key properties of 5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-[(3-methoxycyclobutyl)methyl]-3H-isoindol-1-one?
5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-[(3-methoxycyclobutyl)methyl]-3H-isoindol-1-one has a molecular weight of 406.46 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-[(3-methoxycyclobutyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 23158107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).