2-[3-[(2-hydroxyethylamino)methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one

C24H23F5N2O3 — CID 19387246

IUPAC2-[3-[(2-hydroxyethylamino)methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one
SMILESCC1(C)Oc2ccc(C(F)(F)C(F)(F)F)cc2C(N2Cc3ccccc3C2=O)=C1CNCCO
InChIInChI=1S/C24H23F5N2O3/c1-22(2)18(12-30-9-10-32)20(31-13-14-5-3-4-6-16(14)21(31)33)17-11-15(7-8-19(17)34-22)23(25,26)24(27,28)29/h3-8,11,30,32H,9-10,12-13H2,1-2H3
InChIKeyCLTBHBFPKSRRHS-UHFFFAOYSA-N
MW482.45 g/mol
LogP4.46
Rot. Bonds6

About 2-[3-[(2-hydroxyethylamino)methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one

2-[3-[(2-hydroxyethylamino)methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one (PubChem CID 19387246) has the molecular formula C24H23F5N2O3 and a molecular weight of 482.45 g/mol. Its IUPAC name is 2-[3-[(2-hydroxyethylamino)methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[(2-hydroxyethylamino)methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one
PubChem CID19387246
Molecular FormulaC24H23F5N2O3
Molecular Weight482.45 g/mol
Exact Mass482.16
IUPAC Name2-[3-[(2-hydroxyethylamino)methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one
SMILESCC1(C)Oc2ccc(C(F)(F)C(F)(F)F)cc2C(N2Cc3ccccc3C2=O)=C1CNCCO
InChIInChI=1S/C24H23F5N2O3/c1-22(2)18(12-30-9-10-32)20(31-13-14-5-3-4-6-16(14)21(31)33)17-11-15(7-8-19(17)34-22)23(25,26)24(27,28)29/h3-8,11,30,32H,9-10,12-13H2,1-2H3
InChIKeyCLTBHBFPKSRRHS-UHFFFAOYSA-N
XLogP4.46
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.45
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

YAP/TAZ inhibitor-3
CID 155214091
N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide
CID 44623954
N-[(3R,4S)-3,4-Dihydro-2,2-dimethyl-3-hydroxy-6-(pentafluoroethyl)-2H-1-benzopyran-4-yl] 4-fluorobenzamide
CID 10812671
N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]benzamide
CID 59193730
N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]benzamide
CID 59193747
N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzamide
CID 59193825
N-(2-hydroxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]benzamide
CID 59193906
WO2022115301, Example 21
CID 163381976
WO2022115301, Example 23
CID 163382031
N-[(2-Methoxyphenyl)methyl]-3-oxo-2-propyl-2,3-dihydro-1H-isoindole-4-carboxamide
CID 5157140
2-[1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]-3H-isoindol-1-one
CID 122194670
N-(2-methoxybenzyl)-2-(2-methoxyethyl)-3-oxoisoindoline-4-carboxamide
CID 3237782

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-hydroxyethylamino)methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[3-[(2-hydroxyethylamino)methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one (CID 19387246) is 2-[3-[(2-hydroxyethylamino)methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[(2-hydroxyethylamino)methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[(2-hydroxyethylamino)methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one is CC1(C)Oc2ccc(C(F)(F)C(F)(F)F)cc2C(N2Cc3ccccc3C2=O)=C1CNCCO.
What is the InChIKey of 2-[3-[(2-hydroxyethylamino)methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one?
The InChIKey is CLTBHBFPKSRRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F5N2O3/c1-22(2)18(12-30-9-10-32)20(31-13-14-5-3-4-6-16(14)21(31)33)17-11-15(7-8-19(17)34-22)23(25,26)24(27,28)29/h3-8,11,30,32H,9-10,12-13H2,1-2H3.
What are the key properties of 2-[3-[(2-hydroxyethylamino)methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one?
2-[3-[(2-hydroxyethylamino)methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one has a molecular weight of 482.45 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-hydroxyethylamino)methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 19387246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).