tert-butyl N-[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamate

C23H24FN3O3 — CID 175210971

IUPACtert-butyl N-[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamate
SMILESCN1Cc2cc(-c3ccc(CC(C#N)NC(=O)OC(C)(C)C)c(F)c3)ccc2C1=O
InChIInChI=1S/C23H24FN3O3/c1-23(2,3)30-22(29)26-18(12-25)10-16-6-5-15(11-20(16)24)14-7-8-19-17(9-14)13-27(4)21(19)28/h5-9,11,18H,10,13H2,1-4H3,(H,26,29)
InChIKeyJUWNUVHOJOJDNK-UHFFFAOYSA-N
MW409.46 g/mol
LogP4.04
Rot. Bonds4

About tert-butyl N-[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamate

tert-butyl N-[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamate (PubChem CID 175210971) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is tert-butyl N-[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamate
PubChem CID175210971
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Nametert-butyl N-[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamate
SMILESCN1Cc2cc(-c3ccc(CC(C#N)NC(=O)OC(C)(C)C)c(F)c3)ccc2C1=O
InChIInChI=1S/C23H24FN3O3/c1-23(2,3)30-22(29)26-18(12-25)10-16-6-5-15(11-20(16)24)14-7-8-19-17(9-14)13-27(4)21(19)28/h5-9,11,18H,10,13H2,1-4H3,(H,26,29)
InChIKeyJUWNUVHOJOJDNK-UHFFFAOYSA-N
XLogP4.04
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-cyano-2-[2-fluoro-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]ethyl]carbamate
CID 175406426
tert-butyl N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamate
CID 162738562
tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
CID 175406267
(1S,3S,4S,5R,6S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-5,6-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 130252569
tert-butyl (2S)-2-tert-butyl-2-[[1-cyano-2-[2-fluoro-4-(2-methyl-3-oxo-1H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
CID 175406404
tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 158754424
tert-butyl (1R,4R)-1-[[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430969
N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 175406107
tert-butyl (1R,3R,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(3-oxo-1H-2-benzofuran-5-yl)phenyl]ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 146573319
tert-butyl N-[(1S)-1-cyano-2-[4-[(2S)-2-hydroxy-3-methyl-2H-1,3-benzoxazol-5-yl]-2-methoxyphenyl]ethyl]carbamate
CID 162738604
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(2-oxo-3H-1-benzofuran-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430251
tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430164

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamate (CID 175210971) is tert-butyl N-[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamate is CN1Cc2cc(-c3ccc(CC(C#N)NC(=O)OC(C)(C)C)c(F)c3)ccc2C1=O.
What is the InChIKey of tert-butyl N-[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamate?
The InChIKey is JUWNUVHOJOJDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3/c1-23(2,3)30-22(29)26-18(12-25)10-16-6-5-15(11-20(16)24)14-7-8-19-17(9-14)13-27(4)21(19)28/h5-9,11,18H,10,13H2,1-4H3,(H,26,29).
What are the key properties of tert-butyl N-[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamate?
tert-butyl N-[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamate has a molecular weight of 409.46 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamate is sourced from PubChem (CID 175210971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).