6-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride

C20H22ClFN2O2 — CID 134137419

IUPAC6-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride
SMILESCl.O=C1NCc2ccc(OC[C@@H]3CNCC[C@H]3c3ccc(F)cc3)cc21
InChIInChI=1S/C20H21FN2O2.ClH/c21-16-4-1-13(2-5-16)18-7-8-22-10-15(18)12-25-17-6-3-14-11-23-20(24)19(14)9-17;/h1-6,9,15,18,22H,7-8,10-12H2,(H,23,24);1H/t15-,18-;/m0./s1
InChIKeyHJINNHIAMPTFGG-NKGQWRHHSA-N
MW376.86 g/mol
LogP3.26
Rot. Bonds4

About 6-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride

6-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride (PubChem CID 134137419) has the molecular formula C20H22ClFN2O2 and a molecular weight of 376.86 g/mol. Its IUPAC name is 6-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride.

Molecular Properties

Compound Name6-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride
PubChem CID134137419
Molecular FormulaC20H22ClFN2O2
Molecular Weight376.86 g/mol
Exact Mass376.14
IUPAC Name6-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride
SMILESCl.O=C1NCc2ccc(OC[C@@H]3CNCC[C@H]3c3ccc(F)cc3)cc21
InChIInChI=1S/C20H21FN2O2.ClH/c21-16-4-1-13(2-5-16)18-7-8-22-10-15(18)12-25-17-6-3-14-11-23-20(24)19(14)9-17;/h1-6,9,15,18,22H,7-8,10-12H2,(H,23,24);1H/t15-,18-;/m0./s1
InChIKeyHJINNHIAMPTFGG-NKGQWRHHSA-N
XLogP3.26
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride with MolForge

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Related Compounds

5-(benzyloxy)-1H-isoindole-1,3(2H)-dione
CID 10682287
4-Fluoro-N-[2-(5-methoxy-1,3,4,4a,9,9a-hexahydro-indeno[2,1-c]pyridin-2-yl)-ethyl]-benzamide
CID 9907305
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
4-[3-[4-(4-Fluorophenyl)piperidin-1-yl]carbonylphenoxy]benzamide
CID 133107908
6-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)pyrrolidin-3-yl]oxy-4-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroisoindol-1-one
CID 164625366
4-(3-fluoro-5-hydroxyphenyl)-6-[(3R)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-2,3-dihydroisoindol-1-one
CID 164626051
3-methoxy-2-(4-methoxybenzyl)-2,3-dihydro-1H-isoindol-1-one
CID 3653878
N-benzyl-3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]benzamide
CID 2192753
4-[(3,4-Dimethylphenoxy)methyl]-N-(tetrahydro-2-furanylmethyl)benzamide
CID 4766911
(R)-9-ethoxy-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one
CID 11739217
2-(Biphenyl-4-yloxymethyl)-5-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-pentanoic acid hydroxyamide
CID 18173222

Frequently Asked Questions

What is the IUPAC name of 6-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride?
The IUPAC name of 6-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride (CID 134137419) is 6-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride.
What is the SMILES notation for 6-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride?
The canonical SMILES for 6-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride is Cl.O=C1NCc2ccc(OC[C@@H]3CNCC[C@H]3c3ccc(F)cc3)cc21.
What is the InChIKey of 6-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride?
The InChIKey is HJINNHIAMPTFGG-NKGQWRHHSA-N. The full InChI is InChI=1S/C20H21FN2O2.ClH/c21-16-4-1-13(2-5-16)18-7-8-22-10-15(18)12-25-17-6-3-14-11-23-20(24)19(14)9-17;/h1-6,9,15,18,22H,7-8,10-12H2,(H,23,24);1H/t15-,18-;/m0./s1.
What are the key properties of 6-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride?
6-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride has a molecular weight of 376.86 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride is sourced from PubChem (CID 134137419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).