4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile

C25H24FN3O2 — CID 147234838

IUPAC4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile
SMILESN#CC(CC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)Cc1ccc(-c2ccc3c(c2)CNC3=O)cc1F
InChIInChI=1S/C25H24FN3O2/c26-22-11-16(15-4-6-21-19(9-15)13-28-25(21)31)1-2-17(22)7-14(12-27)8-23(30)24-18-3-5-20(10-18)29-24/h1-2,4,6,9,11,14,18,20,24,29H,3,5,7-8,10,13H2,(H,28,31)/t14?,18-,20+,24-/m0/s1
InChIKeyCJPOBCMRRHTAQV-YEDVGZOJSA-N
MW417.48 g/mol
LogP3.52
Rot. Bonds6

About 4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile

4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile (PubChem CID 147234838) has the molecular formula C25H24FN3O2 and a molecular weight of 417.48 g/mol. Its IUPAC name is 4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile.

Molecular Properties

Compound Name4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile
PubChem CID147234838
Molecular FormulaC25H24FN3O2
Molecular Weight417.48 g/mol
Exact Mass417.19
IUPAC Name4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile
SMILESN#CC(CC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)Cc1ccc(-c2ccc3c(c2)CNC3=O)cc1F
InChIInChI=1S/C25H24FN3O2/c26-22-11-16(15-4-6-21-19(9-15)13-28-25(21)31)1-2-17(22)7-14(12-27)8-23(30)24-18-3-5-20(10-18)29-24/h1-2,4,6,9,11,14,18,20,24,29H,3,5,7-8,10,13H2,(H,28,31)/t14?,18-,20+,24-/m0/s1
InChIKeyCJPOBCMRRHTAQV-YEDVGZOJSA-N
XLogP3.52
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile with MolForge

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Related Compounds

(2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]methyl]-4-oxobutanenitrile
CID 147304164
(2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(4-fluoro-3-methylsulfonylphenyl)phenyl]methyl]-4-oxobutanenitrile
CID 147494260
(2R)-4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]phenyl]methyl]-4-oxobutanenitrile
CID 148838245
(2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3H-indol-6-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile
CID 146794846
(2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[3-(dimethylamino)piperidin-1-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile
CID 153269711
4-[4-[(2R)-4-[(3S)-2-azabicyclo[2.2.2]octan-3-yl]-2-cyano-4-oxobutyl]-3-fluorophenyl]-2-methylsulfonylbenzonitrile
CID 159190424
(1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430788
N-[(1S)-1-cyano-2-[2-fluoro-4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 140669615
N-[1-cyano-2-(2-fluoro-4-phenylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123140090
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,1-dimethyl-3-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430865
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
(2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-[1-(oxolan-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]phenyl]methyl]-4-oxobutanenitrile
CID 146744487

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile?
The IUPAC name of 4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile (CID 147234838) is 4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile.
What is the SMILES notation for 4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile?
The canonical SMILES for 4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile is N#CC(CC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)Cc1ccc(-c2ccc3c(c2)CNC3=O)cc1F.
What is the InChIKey of 4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile?
The InChIKey is CJPOBCMRRHTAQV-YEDVGZOJSA-N. The full InChI is InChI=1S/C25H24FN3O2/c26-22-11-16(15-4-6-21-19(9-15)13-28-25(21)31)1-2-17(22)7-14(12-27)8-23(30)24-18-3-5-20(10-18)29-24/h1-2,4,6,9,11,14,18,20,24,29H,3,5,7-8,10,13H2,(H,28,31)/t14?,18-,20+,24-/m0/s1.
What are the key properties of 4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile?
4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile has a molecular weight of 417.48 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile is sourced from PubChem (CID 147234838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).