5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methoxy]-2,3-dihydroisoindol-1-one

C20H22FN2O2+ — CID 117071902

IUPAC5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(OC[C@@H]3C[NH2+]CC[C@H]3c3ccc(F)cc3)ccc21
InChIInChI=1S/C20H21FN2O2/c21-16-3-1-13(2-4-16)18-7-8-22-10-15(18)12-25-17-5-6-19-14(9-17)11-23-20(19)24/h1-6,9,15,18,22H,7-8,10-12H2,(H,23,24)/p+1/t15-,18-/m0/s1
InChIKeySCRHUVDAAPAHHU-YJBOKZPZSA-O
MW341.41 g/mol
LogP1.82
Rot. Bonds4

About 5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methoxy]-2,3-dihydroisoindol-1-one

5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methoxy]-2,3-dihydroisoindol-1-one (PubChem CID 117071902) has the molecular formula C20H22FN2O2+ and a molecular weight of 341.41 g/mol. Its IUPAC name is 5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methoxy]-2,3-dihydroisoindol-1-one
PubChem CID117071902
Molecular FormulaC20H22FN2O2+
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(OC[C@@H]3C[NH2+]CC[C@H]3c3ccc(F)cc3)ccc21
InChIInChI=1S/C20H21FN2O2/c21-16-3-1-13(2-4-16)18-7-8-22-10-15(18)12-25-17-5-6-19-14(9-17)11-23-20(19)24/h1-6,9,15,18,22H,7-8,10-12H2,(H,23,24)/p+1/t15-,18-/m0/s1
InChIKeySCRHUVDAAPAHHU-YJBOKZPZSA-O
XLogP1.82
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methoxy]-2,3-dihydroisoindol-1-one with MolForge

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Related Compounds

Sar-407899
CID 15604510
5-(benzyloxy)-1H-isoindole-1,3(2H)-dione
CID 10682287
N-[2-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 9117011
4-Fluoro-N-[2-(5-methoxy-1,3,4,4a,9,9a-hexahydro-indeno[2,1-c]pyridin-2-yl)-ethyl]-benzamide
CID 9907305
5-(2-fluoroethoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one
CID 25266341
2-(4-aminophenyl)-5-(3-fluoropropoxy)-3H-isoindol-1-one
CID 25267382
5-(3-fluoropropoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one
CID 25267383
3-cyclopentyloxy-4-fluoro-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]benzamide
CID 137362029
3-cyclopentyloxy-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]benzamide
CID 137362887
3-[6-[[(2R)-1-[[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156500837
4-[3-[4-(4-Fluorophenyl)piperidin-1-yl]carbonylphenoxy]benzamide
CID 133107908
4-Phenoxyphthalimide
CID 834420

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methoxy]-2,3-dihydroisoindol-1-one (CID 117071902) is 5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methoxy]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methoxy]-2,3-dihydroisoindol-1-one is O=C1NCc2cc(OC[C@@H]3C[NH2+]CC[C@H]3c3ccc(F)cc3)ccc21.
What is the InChIKey of 5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
The InChIKey is SCRHUVDAAPAHHU-YJBOKZPZSA-O. The full InChI is InChI=1S/C20H21FN2O2/c21-16-3-1-13(2-4-16)18-7-8-22-10-15(18)12-25-17-5-6-19-14(9-17)11-23-20(19)24/h1-6,9,15,18,22H,7-8,10-12H2,(H,23,24)/p+1/t15-,18-/m0/s1.
What are the key properties of 5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methoxy]-2,3-dihydroisoindol-1-one has a molecular weight of 341.41 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 117071902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).