tert-butyl 3-[5-[5-(3-cyano-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]isoquinolin-1-yl]propanoate

C25H21FN4O3 — CID 58149910

IUPACtert-butyl 3-[5-[5-(3-cyano-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]isoquinolin-1-yl]propanoate
SMILESCC(C)(C)OC(=O)CCc1nccc2c(-c3noc(-c4ccc(F)c(C#N)c4)n3)cccc12
InChIInChI=1S/C25H21FN4O3/c1-25(2,3)32-22(31)10-9-21-18-5-4-6-19(17(18)11-12-28-21)23-29-24(33-30-23)15-7-8-20(26)16(13-15)14-27/h4-8,11-13H,9-10H2,1-3H3
InChIKeyWJSIOJDOSMICTD-UHFFFAOYSA-N
MW444.47 g/mol
LogP5.24
Rot. Bonds5

About tert-butyl 3-[5-[5-(3-cyano-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]isoquinolin-1-yl]propanoate

tert-butyl 3-[5-[5-(3-cyano-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]isoquinolin-1-yl]propanoate (PubChem CID 58149910) has the molecular formula C25H21FN4O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is tert-butyl 3-[5-[5-(3-cyano-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]isoquinolin-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[5-[5-(3-cyano-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]isoquinolin-1-yl]propanoate
PubChem CID58149910
Molecular FormulaC25H21FN4O3
Molecular Weight444.47 g/mol
Exact Mass444.16
IUPAC Nametert-butyl 3-[5-[5-(3-cyano-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]isoquinolin-1-yl]propanoate
SMILESCC(C)(C)OC(=O)CCc1nccc2c(-c3noc(-c4ccc(F)c(C#N)c4)n3)cccc12
InChIInChI=1S/C25H21FN4O3/c1-25(2,3)32-22(31)10-9-21-18-5-4-6-19(17(18)11-12-28-21)23-29-24(33-30-23)15-7-8-20(26)16(13-15)14-27/h4-8,11-13H,9-10H2,1-3H3
InChIKeyWJSIOJDOSMICTD-UHFFFAOYSA-N
XLogP5.24
TPSA101.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.47
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate
CID 67025232
ethyl 3-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]propanoate
CID 67289199
ethyl 3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]propanoate
CID 67288846
tert-butyl N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 140565325
tert-butyl 4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]butanoate
CID 58554108
tert-butyl 3-[[3-chloro-5-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]propanoate
CID 67135479
ethyl 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-7-yl]propanoate
CID 67286725
tert-butyl N-[(1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-(2-hydroxyethyl)carbamate
CID 67320331
tert-butyl 2-[[3-[5-[4-(3,4-difluoro-2-methoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate
CID 142711040
tert-butyl 3-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-nitrophenyl]methyl]amino]propanoate
CID 171760012
5-[3-(2,3-diethylphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 144841043
2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 67320511

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[5-(3-cyano-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]isoquinolin-1-yl]propanoate?
The IUPAC name of tert-butyl 3-[5-[5-(3-cyano-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]isoquinolin-1-yl]propanoate (CID 58149910) is tert-butyl 3-[5-[5-(3-cyano-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]isoquinolin-1-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[5-[5-(3-cyano-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]isoquinolin-1-yl]propanoate?
The canonical SMILES for tert-butyl 3-[5-[5-(3-cyano-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]isoquinolin-1-yl]propanoate is CC(C)(C)OC(=O)CCc1nccc2c(-c3noc(-c4ccc(F)c(C#N)c4)n3)cccc12.
What is the InChIKey of tert-butyl 3-[5-[5-(3-cyano-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]isoquinolin-1-yl]propanoate?
The InChIKey is WJSIOJDOSMICTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3/c1-25(2,3)32-22(31)10-9-21-18-5-4-6-19(17(18)11-12-28-21)23-29-24(33-30-23)15-7-8-20(26)16(13-15)14-27/h4-8,11-13H,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-[5-[5-(3-cyano-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]isoquinolin-1-yl]propanoate?
tert-butyl 3-[5-[5-(3-cyano-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]isoquinolin-1-yl]propanoate has a molecular weight of 444.47 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[5-(3-cyano-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]isoquinolin-1-yl]propanoate is sourced from PubChem (CID 58149910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).