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

C22H21FN2O4 — CID 164616225

IUPAC6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2c1cc(O[C@@H]1CCN(C(=O)C3CC3)C1)cc2-c1cc(O)cc(F)c1
InChIInChI=1S/C22H21FN2O4/c23-14-5-13(6-15(26)7-14)18-8-17(9-19-20(18)10-24-21(19)27)29-16-3-4-25(11-16)22(28)12-1-2-12/h5-9,12,16,26H,1-4,10-11H2,(H,24,27)/t16-/m1/s1
InChIKeyZDRCIAHNRHKJOD-MRXNPFEDSA-N
MW396.42 g/mol
LogP2.83
Rot. Bonds4

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

6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroisoindol-1-one (PubChem CID 164616225) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is 6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroisoindol-1-one
PubChem CID164616225
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Name6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2c1cc(O[C@@H]1CCN(C(=O)C3CC3)C1)cc2-c1cc(O)cc(F)c1
InChIInChI=1S/C22H21FN2O4/c23-14-5-13(6-15(26)7-14)18-8-17(9-19-20(18)10-24-21(19)27)29-16-3-4-25(11-16)22(28)12-1-2-12/h5-9,12,16,26H,1-4,10-11H2,(H,24,27)/t16-/m1/s1
InChIKeyZDRCIAHNRHKJOD-MRXNPFEDSA-N
XLogP2.83
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopropyl-(3-pyrimidin-2-yloxypyrrolidin-1-yl)methanone
CID 122243258
cyclobutyl-[(3R)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]methanone
CID 129491136
cyclopropyl-[4-[4-[(3R)-3-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenoxy]piperidin-1-yl]methanone
CID 42116086
1-[4-[(3R)-3-phenoxypyrrolidine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 126441920
1-[4-(3-phenoxypyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 118782186
[(1R,3R)-3-aminocyclopentyl]-[4-(4-fluorophenoxy)piperidin-1-yl]methanone
CID 124699739
2-chloro-1-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]ethanone
CID 166407433
4-[1-(1-acetylpiperidine-4-carbonyl)azetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one
CID 121155982
cyclopropyl-[3-[(2-pyridin-4-yl-3-pyridinyl)oxy]pyrrolidin-1-yl]methanone
CID 118676010
(3-aminocyclopentyl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone;hydrochloride
CID 119758474
6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl-[3-(4-fluorophenoxy)pyrrolidin-1-yl]methanone
CID 134230632
4-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxybenzoyl]piperazin-2-one
CID 72845459

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroisoindol-1-one (CID 164616225) is 6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroisoindol-1-one is O=C1NCc2c1cc(O[C@@H]1CCN(C(=O)C3CC3)C1)cc2-c1cc(O)cc(F)c1.
What is the InChIKey of 6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroisoindol-1-one?
The InChIKey is ZDRCIAHNRHKJOD-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21FN2O4/c23-14-5-13(6-15(26)7-14)18-8-17(9-19-20(18)10-24-21(19)27)29-16-3-4-25(11-16)22(28)12-1-2-12/h5-9,12,16,26H,1-4,10-11H2,(H,24,27)/t16-/m1/s1.
What are the key properties of 6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroisoindol-1-one?
6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroisoindol-1-one has a molecular weight of 396.42 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 164616225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).