tert-butyl 4-(2-carbamoyl-4-fluorophenyl)-6-cyano-1,3-dihydroisoindole-2-carboxylate

C21H20FN3O3 — CID 130430570

IUPACtert-butyl 4-(2-carbamoyl-4-fluorophenyl)-6-cyano-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(C#N)cc(-c3ccc(F)cc3C(N)=O)c2C1
InChIInChI=1S/C21H20FN3O3/c1-21(2,3)28-20(27)25-10-13-6-12(9-23)7-16(18(13)11-25)15-5-4-14(22)8-17(15)19(24)26/h4-8H,10-11H2,1-3H3,(H2,24,26)
InChIKeyMRPHIGWXYYNIBR-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.71
Rot. Bonds2

About tert-butyl 4-(2-carbamoyl-4-fluorophenyl)-6-cyano-1,3-dihydroisoindole-2-carboxylate

tert-butyl 4-(2-carbamoyl-4-fluorophenyl)-6-cyano-1,3-dihydroisoindole-2-carboxylate (PubChem CID 130430570) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is tert-butyl 4-(2-carbamoyl-4-fluorophenyl)-6-cyano-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-carbamoyl-4-fluorophenyl)-6-cyano-1,3-dihydroisoindole-2-carboxylate
PubChem CID130430570
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Nametert-butyl 4-(2-carbamoyl-4-fluorophenyl)-6-cyano-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(C#N)cc(-c3ccc(F)cc3C(N)=O)c2C1
InChIInChI=1S/C21H20FN3O3/c1-21(2,3)28-20(27)25-10-13-6-12(9-23)7-16(18(13)11-25)15-5-4-14(22)8-17(15)19(24)26/h4-8H,10-11H2,1-3H3,(H2,24,26)
InChIKeyMRPHIGWXYYNIBR-UHFFFAOYSA-N
XLogP3.71
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-(2-carbamoyl-4-fluorophenyl)-6-cyano-1,3-dihydroisoindole-2-carboxylate with MolForge

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Related Compounds

tert-butyl 5-(4-fluoro-2-pyrrolidin-1-ylphenyl)-1,3-dihydroisoindole-2-carboxylate
CID 146279544
tert-butyl 9-fluoro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 68777580
tert-butyl 4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-1,3-dihydroisoindole-2-carboxylate
CID 168587317
tert-butyl 4-chloro-5-hydroxy-6-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 165141588
tert-butyl (3S)-3-(6-cyano-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 138621853
tert-butyl 3-(6-cyano-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 138621851
tert-butyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate
CID 122389984
tert-butyl 4-(4-ethynylphenyl)-1,3-dihydroisoindole-2-carboxylate
CID 171854726
tert-butyl 5-fluoro-6-isocyano-1,3-dihydroisoindole-2-carboxylate
CID 123535754
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-4-carboxylic acid
CID 57415656
tert-butyl 5-(N'-hydroxycarbamimidoyl)-1,3-dihydroisoindole-2-carboxylate
CID 86661808
tert-butyl 4-[2-(hydroxymethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate
CID 172876025

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-carbamoyl-4-fluorophenyl)-6-cyano-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 4-(2-carbamoyl-4-fluorophenyl)-6-cyano-1,3-dihydroisoindole-2-carboxylate (CID 130430570) is tert-butyl 4-(2-carbamoyl-4-fluorophenyl)-6-cyano-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-carbamoyl-4-fluorophenyl)-6-cyano-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 4-(2-carbamoyl-4-fluorophenyl)-6-cyano-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(C#N)cc(-c3ccc(F)cc3C(N)=O)c2C1.
What is the InChIKey of tert-butyl 4-(2-carbamoyl-4-fluorophenyl)-6-cyano-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is MRPHIGWXYYNIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-21(2,3)28-20(27)25-10-13-6-12(9-23)7-16(18(13)11-25)15-5-4-14(22)8-17(15)19(24)26/h4-8H,10-11H2,1-3H3,(H2,24,26).
What are the key properties of tert-butyl 4-(2-carbamoyl-4-fluorophenyl)-6-cyano-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 4-(2-carbamoyl-4-fluorophenyl)-6-cyano-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 381.41 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-carbamoyl-4-fluorophenyl)-6-cyano-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 130430570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).