6-[(2,4-difluorophenyl)methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one

C21H21F2NO2 — CID 118468202

IUPAC6-[(2,4-difluorophenyl)methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one
SMILESCc1cc2c(cc1Cc1ccc(F)cc1F)C(=O)N([C@@H]1CCC[C@H]1O)C2
InChIInChI=1S/C21H21F2NO2/c1-12-7-15-11-24(19-3-2-4-20(19)25)21(26)17(15)9-14(12)8-13-5-6-16(22)10-18(13)23/h5-7,9-10,19-20,25H,2-4,8,11H2,1H3/t19-,20-/m1/s1
InChIKeySSXMQNIXRXRYQL-WOJBJXKFSA-N
MW357.40 g/mol
LogP3.73
Rot. Bonds3

About 6-[(2,4-difluorophenyl)methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one

6-[(2,4-difluorophenyl)methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one (PubChem CID 118468202) has the molecular formula C21H21F2NO2 and a molecular weight of 357.40 g/mol. Its IUPAC name is 6-[(2,4-difluorophenyl)methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[(2,4-difluorophenyl)methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one
PubChem CID118468202
Molecular FormulaC21H21F2NO2
Molecular Weight357.40 g/mol
Exact Mass357.15
IUPAC Name6-[(2,4-difluorophenyl)methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one
SMILESCc1cc2c(cc1Cc1ccc(F)cc1F)C(=O)N([C@@H]1CCC[C@H]1O)C2
InChIInChI=1S/C21H21F2NO2/c1-12-7-15-11-24(19-3-2-4-20(19)25)21(26)17(15)9-14(12)8-13-5-6-16(22)10-18(13)23/h5-7,9-10,19-20,25H,2-4,8,11H2,1H3/t19-,20-/m1/s1
InChIKeySSXMQNIXRXRYQL-WOJBJXKFSA-N
XLogP3.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-[(2,4-difluorophenyl)methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one with MolForge

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Related Compounds

5-ethyl-6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-2-(2-hydroxycyclopentyl)-3H-isoindol-1-one
CID 123573658
2-[(1S,2S)-2-hydroxycyclopentyl]-5-methyl-6-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3H-isoindol-1-one
CID 118468117
2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one
CID 118468253
2-[(3S,4S)-4-hydroxyoxan-3-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 118468379
2-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one
CID 129212798
6-[(1S,2S)-2-hydroxycyclohexyl]-3-[(3-methoxyphenyl)methyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 138668962
4-fluoro-2-(2-hydroxycyclopentyl)-5-methoxy-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 118468455
2-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-2-yl]cyclopentan-1-ol
CID 114350545
2-[1-[(2,4-difluorophenyl)methyl]pyrrolidin-2-yl]cyclopentan-1-ol
CID 114339286
1-cyclopropyl-2-(4-fluoro-2-methylphenyl)ethanone
CID 114347164
1-cyclobutyl-2-(2,4-difluorophenyl)-N-methylethanamine
CID 64986277
9-[(2,4-difluorophenyl)methyl]-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 62712049

Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-difluorophenyl)methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one?
The IUPAC name of 6-[(2,4-difluorophenyl)methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one (CID 118468202) is 6-[(2,4-difluorophenyl)methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one.
What is the SMILES notation for 6-[(2,4-difluorophenyl)methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one?
The canonical SMILES for 6-[(2,4-difluorophenyl)methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one is Cc1cc2c(cc1Cc1ccc(F)cc1F)C(=O)N([C@@H]1CCC[C@H]1O)C2.
What is the InChIKey of 6-[(2,4-difluorophenyl)methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one?
The InChIKey is SSXMQNIXRXRYQL-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H21F2NO2/c1-12-7-15-11-24(19-3-2-4-20(19)25)21(26)17(15)9-14(12)8-13-5-6-16(22)10-18(13)23/h5-7,9-10,19-20,25H,2-4,8,11H2,1H3/t19-,20-/m1/s1.
What are the key properties of 6-[(2,4-difluorophenyl)methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one?
6-[(2,4-difluorophenyl)methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one has a molecular weight of 357.40 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-difluorophenyl)methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one is sourced from PubChem (CID 118468202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).