tert-butyl 3-[[1-cyano-3-[2-fluoro-4-(2-methyl-1,3-dihydroisoindol-5-yl)phenyl]propyl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate

C32H39FN4O3 — CID 123756104

IUPACtert-butyl 3-[[1-cyano-3-[2-fluoro-4-(2-methyl-1,3-dihydroisoindol-5-yl)phenyl]propyl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCN1Cc2ccc(-c3ccc(CCC(C#N)NC(=O)C4C5CCC(CC5)N4C(=O)OC(C)(C)C)c(F)c3)cc2C1
InChIInChI=1S/C32H39FN4O3/c1-32(2,3)40-31(39)37-27-13-10-21(11-14-27)29(37)30(38)35-26(17-34)12-9-20-5-6-23(16-28(20)33)22-7-8-24-18-36(4)19-25(24)15-22/h5-8,15-16,21,26-27,29H,9-14,18-19H2,1-4H3,(H,35,38)
InChIKeyIEXDXXQVWBRHJI-UHFFFAOYSA-N
MW546.69 g/mol
LogP5.56
Rot. Bonds6

About tert-butyl 3-[[1-cyano-3-[2-fluoro-4-(2-methyl-1,3-dihydroisoindol-5-yl)phenyl]propyl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate

tert-butyl 3-[[1-cyano-3-[2-fluoro-4-(2-methyl-1,3-dihydroisoindol-5-yl)phenyl]propyl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 123756104) has the molecular formula C32H39FN4O3 and a molecular weight of 546.69 g/mol. Its IUPAC name is tert-butyl 3-[[1-cyano-3-[2-fluoro-4-(2-methyl-1,3-dihydroisoindol-5-yl)phenyl]propyl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-cyano-3-[2-fluoro-4-(2-methyl-1,3-dihydroisoindol-5-yl)phenyl]propyl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID123756104
Molecular FormulaC32H39FN4O3
Molecular Weight546.69 g/mol
Exact Mass546.30
IUPAC Nametert-butyl 3-[[1-cyano-3-[2-fluoro-4-(2-methyl-1,3-dihydroisoindol-5-yl)phenyl]propyl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCN1Cc2ccc(-c3ccc(CCC(C#N)NC(=O)C4C5CCC(CC5)N4C(=O)OC(C)(C)C)c(F)c3)cc2C1
InChIInChI=1S/C32H39FN4O3/c1-32(2,3)40-31(39)37-27-13-10-21(11-14-27)29(37)30(38)35-26(17-34)12-9-20-5-6-23(16-28(20)33)22-7-8-24-18-36(4)19-25(24)15-22/h5-8,15-16,21,26-27,29H,9-14,18-19H2,1-4H3,(H,35,38)
InChIKeyIEXDXXQVWBRHJI-UHFFFAOYSA-N
XLogP5.56
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.69
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[[1-cyano-3-[2-fluoro-4-(2-methyl-1,3-dihydroisoindol-5-yl)phenyl]propyl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-methylidene-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 155275949
tert-butyl 3-[[1-cyano-2-[2-fluoro-4-[4-(methanesulfonamido)phenyl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123230556
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430317
tert-butyl (1R,3S,4S)-3-[[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430159
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
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 3-[[1-cyano-2-[4-[4-(dimethylcarbamoyl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123374763
tert-butyl 3-[[1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 123986745
tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[2,6-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90443151
4-[4-[(2S)-2-cyano-2-[[(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]ethyl]-3-fluorophenyl]thiophene-2-carboxylic acid
CID 90443153
tert-butyl 3-[[1-cyano-2-[4-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123308361
tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-[1-(2-acetamidoethyl)pyrazol-4-yl]-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90440093

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-cyano-3-[2-fluoro-4-(2-methyl-1,3-dihydroisoindol-5-yl)phenyl]propyl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl 3-[[1-cyano-3-[2-fluoro-4-(2-methyl-1,3-dihydroisoindol-5-yl)phenyl]propyl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 123756104) is tert-butyl 3-[[1-cyano-3-[2-fluoro-4-(2-methyl-1,3-dihydroisoindol-5-yl)phenyl]propyl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-cyano-3-[2-fluoro-4-(2-methyl-1,3-dihydroisoindol-5-yl)phenyl]propyl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-cyano-3-[2-fluoro-4-(2-methyl-1,3-dihydroisoindol-5-yl)phenyl]propyl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate is CN1Cc2ccc(-c3ccc(CCC(C#N)NC(=O)C4C5CCC(CC5)N4C(=O)OC(C)(C)C)c(F)c3)cc2C1.
What is the InChIKey of tert-butyl 3-[[1-cyano-3-[2-fluoro-4-(2-methyl-1,3-dihydroisoindol-5-yl)phenyl]propyl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is IEXDXXQVWBRHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN4O3/c1-32(2,3)40-31(39)37-27-13-10-21(11-14-27)29(37)30(38)35-26(17-34)12-9-20-5-6-23(16-28(20)33)22-7-8-24-18-36(4)19-25(24)15-22/h5-8,15-16,21,26-27,29H,9-14,18-19H2,1-4H3,(H,35,38).
What are the key properties of tert-butyl 3-[[1-cyano-3-[2-fluoro-4-(2-methyl-1,3-dihydroisoindol-5-yl)phenyl]propyl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl 3-[[1-cyano-3-[2-fluoro-4-(2-methyl-1,3-dihydroisoindol-5-yl)phenyl]propyl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 546.69 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-cyano-3-[2-fluoro-4-(2-methyl-1,3-dihydroisoindol-5-yl)phenyl]propyl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 123756104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).