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

C21H21FN4O2 — CID 15985253

IUPAC5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-2-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one
SMILESCc1c(-c2ccc3c(c2)CN(CC(C)(C)O)C3=O)nnn1-c1ccc(F)cc1
InChIInChI=1S/C21H21FN4O2/c1-13-19(23-24-26(13)17-7-5-16(22)6-8-17)14-4-9-18-15(10-14)11-25(20(18)27)12-21(2,3)28/h4-10,28H,11-12H2,1-3H3
InChIKeyHNFPGFUHEXIMAH-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.11
Rot. Bonds4

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

5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-2-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one (PubChem CID 15985253) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-2-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-2-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one
PubChem CID15985253
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-2-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one
SMILESCc1c(-c2ccc3c(c2)CN(CC(C)(C)O)C3=O)nnn1-c1ccc(F)cc1
InChIInChI=1S/C21H21FN4O2/c1-13-19(23-24-26(13)17-7-5-16(22)6-8-17)14-4-9-18-15(10-14)11-25(20(18)27)12-21(2,3)28/h4-10,28H,11-12H2,1-3H3
InChIKeyHNFPGFUHEXIMAH-UHFFFAOYSA-N
XLogP3.11
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-2-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one?
The IUPAC name of 5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-2-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one (CID 15985253) is 5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-2-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-2-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one?
The canonical SMILES for 5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-2-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one is Cc1c(-c2ccc3c(c2)CN(CC(C)(C)O)C3=O)nnn1-c1ccc(F)cc1.
What is the InChIKey of 5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-2-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one?
The InChIKey is HNFPGFUHEXIMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-13-19(23-24-26(13)17-7-5-16(22)6-8-17)14-4-9-18-15(10-14)11-25(20(18)27)12-21(2,3)28/h4-10,28H,11-12H2,1-3H3.
What are the key properties of 5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-2-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one?
5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-2-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one has a molecular weight of 380.42 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-2-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one is sourced from PubChem (CID 15985253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).