(2R)-4-(2-azabicyclo[2.2.2]octan-1-yl)-2-[[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]methyl]-4-oxobutanenitrile

C33H38FN3O3 — CID 153244781

IUPAC(2R)-4-(2-azabicyclo[2.2.2]octan-1-yl)-2-[[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]methyl]-4-oxobutanenitrile
SMILESN#C[C@@H](CC(=O)C12CCC(CC1)CN2)Cc1ccc(-c2ccc3c(c2)C2(CCN(C4COC4)CC2)OC3)cc1F
InChIInChI=1S/C33H38FN3O3/c34-30-16-25(1-3-26(30)13-23(17-35)14-31(38)32-7-5-22(6-8-32)18-36-32)24-2-4-27-19-40-33(29(27)15-24)9-11-37(12-10-33)28-20-39-21-28/h1-4,15-16,22-23,28,36H,5-14,18-21H2/t22?,23-,32?/m1/s1
InChIKeyWSDVHFZIYKVSKI-PKEVJJSFSA-N
MW543.68 g/mol
LogP4.89
Rot. Bonds7

About (2R)-4-(2-azabicyclo[2.2.2]octan-1-yl)-2-[[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]methyl]-4-oxobutanenitrile

(2R)-4-(2-azabicyclo[2.2.2]octan-1-yl)-2-[[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]methyl]-4-oxobutanenitrile (PubChem CID 153244781) has the molecular formula C33H38FN3O3 and a molecular weight of 543.68 g/mol. Its IUPAC name is (2R)-4-(2-azabicyclo[2.2.2]octan-1-yl)-2-[[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]methyl]-4-oxobutanenitrile.

Molecular Properties

Compound Name(2R)-4-(2-azabicyclo[2.2.2]octan-1-yl)-2-[[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]methyl]-4-oxobutanenitrile
PubChem CID153244781
Molecular FormulaC33H38FN3O3
Molecular Weight543.68 g/mol
Exact Mass543.29
IUPAC Name(2R)-4-(2-azabicyclo[2.2.2]octan-1-yl)-2-[[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]methyl]-4-oxobutanenitrile
SMILESN#C[C@@H](CC(=O)C12CCC(CC1)CN2)Cc1ccc(-c2ccc3c(c2)C2(CCN(C4COC4)CC2)OC3)cc1F
InChIInChI=1S/C33H38FN3O3/c34-30-16-25(1-3-26(30)13-23(17-35)14-31(38)32-7-5-22(6-8-32)18-36-32)24-2-4-27-19-40-33(29(27)15-24)9-11-37(12-10-33)28-20-39-21-28/h1-4,15-16,22-23,28,36H,5-14,18-21H2/t22?,23-,32?/m1/s1
InChIKeyWSDVHFZIYKVSKI-PKEVJJSFSA-N
XLogP4.89
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.68
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-4-(2-azabicyclo[2.2.2]octan-1-yl)-2-[[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]methyl]-4-oxobutanenitrile with MolForge

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Launch Full Analysis

Related Compounds

2-(4-ethyl-3-fluorophenyl)-1'-(oxetan-3-yl)spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]
CID 126699271
N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1,3-dihydroisoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-1-carboxamide
CID 86272028
N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-1-carboxamide
CID 144702229
(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1'-(oxetan-3-yl)spiro[indene-1,4'-piperidine]-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 170028605
(2R)-4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-1-yl]-2-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile
CID 159966161
4-[4-[(2R)-4-[(1R,4R)-2-azabicyclo[2.2.1]heptan-1-yl]-2-cyano-4-oxobutyl]phenyl]-2-methylsulfonylbenzonitrile
CID 159470600
N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 175406131
(7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,6-dioxa-9-azaspiro[3.6]decane-7-carboxamide
CID 177088990
(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
N-[2-[4-(1,3,4,6,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-8-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123591513
CID 170754731
CID 170754731
tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 147406695

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-azabicyclo[2.2.2]octan-1-yl)-2-[[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]methyl]-4-oxobutanenitrile?
The IUPAC name of (2R)-4-(2-azabicyclo[2.2.2]octan-1-yl)-2-[[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]methyl]-4-oxobutanenitrile (CID 153244781) is (2R)-4-(2-azabicyclo[2.2.2]octan-1-yl)-2-[[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]methyl]-4-oxobutanenitrile.
What is the SMILES notation for (2R)-4-(2-azabicyclo[2.2.2]octan-1-yl)-2-[[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]methyl]-4-oxobutanenitrile?
The canonical SMILES for (2R)-4-(2-azabicyclo[2.2.2]octan-1-yl)-2-[[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]methyl]-4-oxobutanenitrile is N#C[C@@H](CC(=O)C12CCC(CC1)CN2)Cc1ccc(-c2ccc3c(c2)C2(CCN(C4COC4)CC2)OC3)cc1F.
What is the InChIKey of (2R)-4-(2-azabicyclo[2.2.2]octan-1-yl)-2-[[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]methyl]-4-oxobutanenitrile?
The InChIKey is WSDVHFZIYKVSKI-PKEVJJSFSA-N. The full InChI is InChI=1S/C33H38FN3O3/c34-30-16-25(1-3-26(30)13-23(17-35)14-31(38)32-7-5-22(6-8-32)18-36-32)24-2-4-27-19-40-33(29(27)15-24)9-11-37(12-10-33)28-20-39-21-28/h1-4,15-16,22-23,28,36H,5-14,18-21H2/t22?,23-,32?/m1/s1.
What are the key properties of (2R)-4-(2-azabicyclo[2.2.2]octan-1-yl)-2-[[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]methyl]-4-oxobutanenitrile?
(2R)-4-(2-azabicyclo[2.2.2]octan-1-yl)-2-[[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]methyl]-4-oxobutanenitrile has a molecular weight of 543.68 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-azabicyclo[2.2.2]octan-1-yl)-2-[[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]methyl]-4-oxobutanenitrile is sourced from PubChem (CID 153244781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).