5-(1-tert-butylazetidin-3-yl)oxy-6-(4-fluorophenyl)-2,3-dihydroisoindol-1-one

C21H23FN2O2 — CID 175802978

IUPAC5-(1-tert-butylazetidin-3-yl)oxy-6-(4-fluorophenyl)-2,3-dihydroisoindol-1-one
SMILESCC(C)(C)N1CC(Oc2cc3c(cc2-c2ccc(F)cc2)C(=O)NC3)C1
InChIInChI=1S/C21H23FN2O2/c1-21(2,3)24-11-16(12-24)26-19-8-14-10-23-20(25)18(14)9-17(19)13-4-6-15(22)7-5-13/h4-9,16H,10-12H2,1-3H3,(H,23,25)
InChIKeyJDYLRXMRDRYKFL-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.60
Rot. Bonds3

About 5-(1-tert-butylazetidin-3-yl)oxy-6-(4-fluorophenyl)-2,3-dihydroisoindol-1-one

5-(1-tert-butylazetidin-3-yl)oxy-6-(4-fluorophenyl)-2,3-dihydroisoindol-1-one (PubChem CID 175802978) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is 5-(1-tert-butylazetidin-3-yl)oxy-6-(4-fluorophenyl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-(1-tert-butylazetidin-3-yl)oxy-6-(4-fluorophenyl)-2,3-dihydroisoindol-1-one
PubChem CID175802978
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name5-(1-tert-butylazetidin-3-yl)oxy-6-(4-fluorophenyl)-2,3-dihydroisoindol-1-one
SMILESCC(C)(C)N1CC(Oc2cc3c(cc2-c2ccc(F)cc2)C(=O)NC3)C1
InChIInChI=1S/C21H23FN2O2/c1-21(2,3)24-11-16(12-24)26-19-8-14-10-23-20(25)18(14)9-17(19)13-4-6-15(22)7-5-13/h4-9,16H,10-12H2,1-3H3,(H,23,25)
InChIKeyJDYLRXMRDRYKFL-UHFFFAOYSA-N
XLogP3.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(4-fluorophenyl)-5-(1-pyridin-4-ylazetidin-3-yl)oxy-2,3-dihydroisoindol-1-one
CID 171735582
6-(4-fluorophenyl)-5-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]azetidin-3-yl]oxy-2,3-dihydroisoindol-1-one
CID 171735543
[6-(4-fluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl] trifluoromethanesulfonate
CID 165135959
6-(4-fluorophenyl)-5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-2,3-dihydroisoindol-1-one
CID 171097859
5-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one
CID 58244205
5-methoxy-6-pyridin-3-yl-2,3-dihydroisoindol-1-one
CID 140925375
6-(2,4-difluorophenyl)-5-(1-pyridin-4-ylethoxy)-2,3-dihydroisoindol-1-one
CID 171735581
5-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one
CID 58243661
6-fluoro-5-propan-2-yl-2,3-dihydroisoindol-1-one
CID 153301418
6-(2,4-difluorophenyl)-5-(1-ethylpyrazol-4-yl)-2,3-dihydroisoindol-1-one
CID 171097851
cyclopentyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2,2-dimethylpropanoate
CID 67467191
6-chloro-5-fluoro-2,3-dihydroisoindol-1-one
CID 130064721

Frequently Asked Questions

What is the IUPAC name of 5-(1-tert-butylazetidin-3-yl)oxy-6-(4-fluorophenyl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-(1-tert-butylazetidin-3-yl)oxy-6-(4-fluorophenyl)-2,3-dihydroisoindol-1-one (CID 175802978) is 5-(1-tert-butylazetidin-3-yl)oxy-6-(4-fluorophenyl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-(1-tert-butylazetidin-3-yl)oxy-6-(4-fluorophenyl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-(1-tert-butylazetidin-3-yl)oxy-6-(4-fluorophenyl)-2,3-dihydroisoindol-1-one is CC(C)(C)N1CC(Oc2cc3c(cc2-c2ccc(F)cc2)C(=O)NC3)C1.
What is the InChIKey of 5-(1-tert-butylazetidin-3-yl)oxy-6-(4-fluorophenyl)-2,3-dihydroisoindol-1-one?
The InChIKey is JDYLRXMRDRYKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-21(2,3)24-11-16(12-24)26-19-8-14-10-23-20(25)18(14)9-17(19)13-4-6-15(22)7-5-13/h4-9,16H,10-12H2,1-3H3,(H,23,25).
What are the key properties of 5-(1-tert-butylazetidin-3-yl)oxy-6-(4-fluorophenyl)-2,3-dihydroisoindol-1-one?
5-(1-tert-butylazetidin-3-yl)oxy-6-(4-fluorophenyl)-2,3-dihydroisoindol-1-one has a molecular weight of 354.43 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-tert-butylazetidin-3-yl)oxy-6-(4-fluorophenyl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 175802978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).