5-[[(1R,2R)-2-[2-(2-fluoro-3-pyridinyl)ethyl]cyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C28H32FN3O2 — CID 170412076

IUPAC5-[[(1R,2R)-2-[2-(2-fluoro-3-pyridinyl)ethyl]cyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(C[C@H]4CCCC[C@@H]4CCc4cccnc4F)ccc3C2=O)C(=O)N1
InChIInChI=1S/C28H32FN3O2/c1-18-8-13-25(27(33)31-18)32-17-23-16-19(9-12-24(23)28(32)34)15-22-6-3-2-5-20(22)10-11-21-7-4-14-30-26(21)29/h4,7,9,12,14,16,20,22,25H,1-3,5-6,8,10-11,13,15,17H2,(H,31,33)/t20-,22-,25?/m1/s1
InChIKeySZYWEQICKWOGDR-OBNZWGTRSA-N
MW461.58 g/mol
LogP4.95
Rot. Bonds6

About 5-[[(1R,2R)-2-[2-(2-fluoro-3-pyridinyl)ethyl]cyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

5-[[(1R,2R)-2-[2-(2-fluoro-3-pyridinyl)ethyl]cyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 170412076) has the molecular formula C28H32FN3O2 and a molecular weight of 461.58 g/mol. Its IUPAC name is 5-[[(1R,2R)-2-[2-(2-fluoro-3-pyridinyl)ethyl]cyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[[(1R,2R)-2-[2-(2-fluoro-3-pyridinyl)ethyl]cyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
PubChem CID170412076
Molecular FormulaC28H32FN3O2
Molecular Weight461.58 g/mol
Exact Mass461.25
IUPAC Name5-[[(1R,2R)-2-[2-(2-fluoro-3-pyridinyl)ethyl]cyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(C[C@H]4CCCC[C@@H]4CCc4cccnc4F)ccc3C2=O)C(=O)N1
InChIInChI=1S/C28H32FN3O2/c1-18-8-13-25(27(33)31-18)32-17-23-16-19(9-12-24(23)28(32)34)15-22-6-3-2-5-20(22)10-11-21-7-4-14-30-26(21)29/h4,7,9,12,14,16,20,22,25H,1-3,5-6,8,10-11,13,15,17H2,(H,31,33)/t20-,22-,25?/m1/s1
InChIKeySZYWEQICKWOGDR-OBNZWGTRSA-N
XLogP4.95
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-[[(1R,2R)-2-[2-(2-fluoro-3-pyridinyl)ethyl]cyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one with MolForge

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Related Compounds

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-(oxetan-3-ylamino)cyclohexyl]methyl]-3H-isoindol-1-one
CID 170208851
5-[[(1R,2S)-2-[(3,3-dimethylcyclobutyl)amino]cyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 170208723
5-[[(1R,2S)-2-[[(1S,3S)-3-methylcyclohexyl]amino]cyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 170209003
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[(4,4,4-trifluoro-3,3-dimethylbutyl)amino]cyclohexyl]methyl]-3H-isoindol-1-one
CID 170208721
(3S)-3-[6-[[(1R,2S)-2-aminocyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170412602
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-(7-oxaspiro[3.5]nonan-2-ylamino)cyclohexyl]methyl]-3H-isoindol-1-one
CID 170208918
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]amino]cyclohexyl]methyl]-3H-isoindol-1-one
CID 170209116
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[1-(oxolan-2-yl)ethylamino]cyclohexyl]methyl]-3H-isoindol-1-one
CID 170209024
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methylphenyl)-3-oxobutyl]-3H-isoindol-1-one
CID 157340560
5-[4-(2-hydroxy-4,5-dimethylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 158701068
3-[6-[[(1R,2S)-2-[(3,3-difluorocyclobutyl)methylamino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169068026
5-[[[3,3-difluoro-3-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]amino]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 139457177

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2R)-2-[2-(2-fluoro-3-pyridinyl)ethyl]cyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 5-[[(1R,2R)-2-[2-(2-fluoro-3-pyridinyl)ethyl]cyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 170412076) is 5-[[(1R,2R)-2-[2-(2-fluoro-3-pyridinyl)ethyl]cyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[[(1R,2R)-2-[2-(2-fluoro-3-pyridinyl)ethyl]cyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 5-[[(1R,2R)-2-[2-(2-fluoro-3-pyridinyl)ethyl]cyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(C[C@H]4CCCC[C@@H]4CCc4cccnc4F)ccc3C2=O)C(=O)N1.
What is the InChIKey of 5-[[(1R,2R)-2-[2-(2-fluoro-3-pyridinyl)ethyl]cyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is SZYWEQICKWOGDR-OBNZWGTRSA-N. The full InChI is InChI=1S/C28H32FN3O2/c1-18-8-13-25(27(33)31-18)32-17-23-16-19(9-12-24(23)28(32)34)15-22-6-3-2-5-20(22)10-11-21-7-4-14-30-26(21)29/h4,7,9,12,14,16,20,22,25H,1-3,5-6,8,10-11,13,15,17H2,(H,31,33)/t20-,22-,25?/m1/s1.
What are the key properties of 5-[[(1R,2R)-2-[2-(2-fluoro-3-pyridinyl)ethyl]cyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
5-[[(1R,2R)-2-[2-(2-fluoro-3-pyridinyl)ethyl]cyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 461.58 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2R)-2-[2-(2-fluoro-3-pyridinyl)ethyl]cyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 170412076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).