5-[4-[(3-ethyl-4-hydroxy-2-oxoimidazol-1-yl)methyl]phenyl]-2-(2-fluoroethyl)-3H-isoindol-1-one

C22H22FN3O3 — CID 123361951

IUPAC5-[4-[(3-ethyl-4-hydroxy-2-oxoimidazol-1-yl)methyl]phenyl]-2-(2-fluoroethyl)-3H-isoindol-1-one
SMILESCCn1c(O)cn(Cc2ccc(-c3ccc4c(c3)CN(CCF)C4=O)cc2)c1=O
InChIInChI=1S/C22H22FN3O3/c1-2-26-20(27)14-25(22(26)29)12-15-3-5-16(6-4-15)17-7-8-19-18(11-17)13-24(10-9-23)21(19)28/h3-8,11,14,27H,2,9-10,12-13H2,1H3
InChIKeyIJRWSEGYEHJIHH-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.02
Rot. Bonds6

About 5-[4-[(3-ethyl-4-hydroxy-2-oxoimidazol-1-yl)methyl]phenyl]-2-(2-fluoroethyl)-3H-isoindol-1-one

5-[4-[(3-ethyl-4-hydroxy-2-oxoimidazol-1-yl)methyl]phenyl]-2-(2-fluoroethyl)-3H-isoindol-1-one (PubChem CID 123361951) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 5-[4-[(3-ethyl-4-hydroxy-2-oxoimidazol-1-yl)methyl]phenyl]-2-(2-fluoroethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[4-[(3-ethyl-4-hydroxy-2-oxoimidazol-1-yl)methyl]phenyl]-2-(2-fluoroethyl)-3H-isoindol-1-one
PubChem CID123361951
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name5-[4-[(3-ethyl-4-hydroxy-2-oxoimidazol-1-yl)methyl]phenyl]-2-(2-fluoroethyl)-3H-isoindol-1-one
SMILESCCn1c(O)cn(Cc2ccc(-c3ccc4c(c3)CN(CCF)C4=O)cc2)c1=O
InChIInChI=1S/C22H22FN3O3/c1-2-26-20(27)14-25(22(26)29)12-15-3-5-16(6-4-15)17-7-8-19-18(11-17)13-24(10-9-23)21(19)28/h3-8,11,14,27H,2,9-10,12-13H2,1H3
InChIKeyIJRWSEGYEHJIHH-UHFFFAOYSA-N
XLogP3.02
TPSA67.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[4-[(3-ethyl-4-hydroxy-2-oxoimidazol-1-yl)methyl]phenyl]-2-(2-fluoroethyl)-3H-isoindol-1-one with MolForge

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Related Compounds

2-cyclobutyl-5-[4-[(3-ethyl-4-hydroxy-2-oxoimidazol-1-yl)methyl]phenyl]-3H-isoindol-1-one
CID 123872119
5-[4-[(3-ethyl-4-hydroxy-5-methyl-2-oxoimidazol-1-yl)methyl]phenyl]-2-(3,3,3-trifluoro-2-hydroxypropyl)-3H-isoindol-1-one
CID 123828484
2-cyclopropyl-5-[4-[[4-hydroxy-3-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]-3H-isoindol-1-one
CID 123727920
1-[(4-bromophenyl)methyl]-3-ethyl-4-hydroxyimidazol-2-one
CID 91480560
1-[[4-[4-fluoro-3-(piperidin-1-ylmethyl)phenyl]phenyl]methyl]-4-hydroxy-3-(2-methylpropyl)imidazol-2-one
CID 91332876
3-ethyl-1-[[4-[5-fluoro-6-(piperidin-1-ylmethyl)-2-pyridinyl]phenyl]methyl]-4-hydroxyimidazol-2-one
CID 91415139
5-[4-(2-aminoethyl)phenyl]-2-methyl-3H-isoindol-1-one
CID 157017376
4-[6-(4-ethylphenyl)-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 137359602
3,5,5-trimethyl-1-[[4-[2-(2-methylpropyl)-1-oxo-3H-isoindol-5-yl]phenyl]methyl]imidazolidine-2,4-dione
CID 52932029
7-chloro-5-[2-chloro-4-[(4-hydroxy-3-methyl-2-oxoimidazol-1-yl)methyl]phenyl]-2-propan-2-yl-3H-isoindol-1-one
CID 123739240
4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-oxo-3H-isoindol-5-yl]benzonitrile
CID 68729339
2-methyl-5-(4-methylphenyl)-3H-isoindol-1-one
CID 123197449

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-ethyl-4-hydroxy-2-oxoimidazol-1-yl)methyl]phenyl]-2-(2-fluoroethyl)-3H-isoindol-1-one?
The IUPAC name of 5-[4-[(3-ethyl-4-hydroxy-2-oxoimidazol-1-yl)methyl]phenyl]-2-(2-fluoroethyl)-3H-isoindol-1-one (CID 123361951) is 5-[4-[(3-ethyl-4-hydroxy-2-oxoimidazol-1-yl)methyl]phenyl]-2-(2-fluoroethyl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[4-[(3-ethyl-4-hydroxy-2-oxoimidazol-1-yl)methyl]phenyl]-2-(2-fluoroethyl)-3H-isoindol-1-one?
The canonical SMILES for 5-[4-[(3-ethyl-4-hydroxy-2-oxoimidazol-1-yl)methyl]phenyl]-2-(2-fluoroethyl)-3H-isoindol-1-one is CCn1c(O)cn(Cc2ccc(-c3ccc4c(c3)CN(CCF)C4=O)cc2)c1=O.
What is the InChIKey of 5-[4-[(3-ethyl-4-hydroxy-2-oxoimidazol-1-yl)methyl]phenyl]-2-(2-fluoroethyl)-3H-isoindol-1-one?
The InChIKey is IJRWSEGYEHJIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-2-26-20(27)14-25(22(26)29)12-15-3-5-16(6-4-15)17-7-8-19-18(11-17)13-24(10-9-23)21(19)28/h3-8,11,14,27H,2,9-10,12-13H2,1H3.
What are the key properties of 5-[4-[(3-ethyl-4-hydroxy-2-oxoimidazol-1-yl)methyl]phenyl]-2-(2-fluoroethyl)-3H-isoindol-1-one?
5-[4-[(3-ethyl-4-hydroxy-2-oxoimidazol-1-yl)methyl]phenyl]-2-(2-fluoroethyl)-3H-isoindol-1-one has a molecular weight of 395.43 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-ethyl-4-hydroxy-2-oxoimidazol-1-yl)methyl]phenyl]-2-(2-fluoroethyl)-3H-isoindol-1-one is sourced from PubChem (CID 123361951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).