6-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)pyrrolidin-3-yl]oxy-4-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroisoindol-1-one

C23H21F3N2O4 — CID 164625366

IUPAC6-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)pyrrolidin-3-yl]oxy-4-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2c1cc(O[C@@H]1CCN(C(=O)C3CC(F)(F)C3)C1)cc2-c1cc(O)cc(F)c1
InChIInChI=1S/C23H21F3N2O4/c24-14-3-12(4-15(29)5-14)18-6-17(7-19-20(18)10-27-21(19)30)32-16-1-2-28(11-16)22(31)13-8-23(25,26)9-13/h3-7,13,16,29H,1-2,8-11H2,(H,27,30)/t16-/m1/s1
InChIKeyISLLPPOWVPMPBA-MRXNPFEDSA-N
MW446.43 g/mol
LogP3.47
Rot. Bonds4

About 6-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)pyrrolidin-3-yl]oxy-4-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroisoindol-1-one

6-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)pyrrolidin-3-yl]oxy-4-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroisoindol-1-one (PubChem CID 164625366) has the molecular formula C23H21F3N2O4 and a molecular weight of 446.43 g/mol. Its IUPAC name is 6-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)pyrrolidin-3-yl]oxy-4-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)pyrrolidin-3-yl]oxy-4-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroisoindol-1-one
PubChem CID164625366
Molecular FormulaC23H21F3N2O4
Molecular Weight446.43 g/mol
Exact Mass446.15
IUPAC Name6-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)pyrrolidin-3-yl]oxy-4-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2c1cc(O[C@@H]1CCN(C(=O)C3CC(F)(F)C3)C1)cc2-c1cc(O)cc(F)c1
InChIInChI=1S/C23H21F3N2O4/c24-14-3-12(4-15(29)5-14)18-6-17(7-19-20(18)10-27-21(19)30)32-16-1-2-28(11-16)22(31)13-8-23(25,26)9-13/h3-7,13,16,29H,1-2,8-11H2,(H,27,30)/t16-/m1/s1
InChIKeyISLLPPOWVPMPBA-MRXNPFEDSA-N
XLogP3.47
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-fluoro-5-hydroxyphenyl)-6-[(3R)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-2,3-dihydroisoindol-1-one
CID 164626051
6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroisoindol-1-one
CID 164616225
9-Hydroxy-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-9-(trifluoromethyl)fluorene-4-carboxamide
CID 59493004
6-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride
CID 134137419
[3-[5-[2-(Dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone
CID 177371398
N-[2,3-dihydro-1-benzofuran-5-yl(cis-3-hydroxycyclobutyl)methyl]-2-fluoro-5-hydroxybenzamide
CID 91794545
6-[(3-fluorophenyl)methoxy]-2-(2-methoxyethyl)-3H-isoindol-1-one
CID 10380980
5-(4-Fluoro-benzyloxy)-2-(3,3,3-trifluoro-2-hydroxy-propyl)-isoindole-1,3-dione
CID 22397085
5-[(3-Fluorophenyl)methoxy]-2-(3,3,3-trifluoro-2-hydroxypropyl)isoindole-1,3-dione
CID 22397111
4-[5-[(4-Fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]-3-hydroxybutanamide
CID 22397115
5-[(4-Fluorophenyl)methoxy]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 22397117
5-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroisoindol-1-one
CID 22594214

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)pyrrolidin-3-yl]oxy-4-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)pyrrolidin-3-yl]oxy-4-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroisoindol-1-one (CID 164625366) is 6-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)pyrrolidin-3-yl]oxy-4-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)pyrrolidin-3-yl]oxy-4-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)pyrrolidin-3-yl]oxy-4-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroisoindol-1-one is O=C1NCc2c1cc(O[C@@H]1CCN(C(=O)C3CC(F)(F)C3)C1)cc2-c1cc(O)cc(F)c1.
What is the InChIKey of 6-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)pyrrolidin-3-yl]oxy-4-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroisoindol-1-one?
The InChIKey is ISLLPPOWVPMPBA-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H21F3N2O4/c24-14-3-12(4-15(29)5-14)18-6-17(7-19-20(18)10-27-21(19)30)32-16-1-2-28(11-16)22(31)13-8-23(25,26)9-13/h3-7,13,16,29H,1-2,8-11H2,(H,27,30)/t16-/m1/s1.
What are the key properties of 6-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)pyrrolidin-3-yl]oxy-4-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroisoindol-1-one?
6-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)pyrrolidin-3-yl]oxy-4-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroisoindol-1-one has a molecular weight of 446.43 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)pyrrolidin-3-yl]oxy-4-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 164625366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).