ethanimidoyl 4-[2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-3-oxo-1H-isoindol-4-yl]-3-fluoro-2-methylbenzenecarboximidate

C25H28FN3O3 — CID 163382375

IUPACethanimidoyl 4-[2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-3-oxo-1H-isoindol-4-yl]-3-fluoro-2-methylbenzenecarboximidate
SMILES[H]/N=C(\O/C(C)=N/[H])c1ccc(-c2cccc3c2C(=O)N(C(C2CC2)C(C)(C)O)C3)c(F)c1C
InChIInChI=1S/C25H28FN3O3/c1-13-17(23(28)32-14(2)27)10-11-19(21(13)26)18-7-5-6-16-12-29(24(30)20(16)18)22(15-8-9-15)25(3,4)31/h5-7,10-11,15,22,27-28,31H,8-9,12H2,1-4H3/b27-14+,28-23-
InChIKeyJLLDUZPXAUNBCM-FORJQHLJSA-N
MW437.52 g/mol
LogP4.65
Rot. Bonds5

About ethanimidoyl 4-[2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-3-oxo-1H-isoindol-4-yl]-3-fluoro-2-methylbenzenecarboximidate

ethanimidoyl 4-[2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-3-oxo-1H-isoindol-4-yl]-3-fluoro-2-methylbenzenecarboximidate (PubChem CID 163382375) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is ethanimidoyl 4-[2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-3-oxo-1H-isoindol-4-yl]-3-fluoro-2-methylbenzenecarboximidate.

Molecular Properties

Compound Nameethanimidoyl 4-[2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-3-oxo-1H-isoindol-4-yl]-3-fluoro-2-methylbenzenecarboximidate
PubChem CID163382375
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC Nameethanimidoyl 4-[2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-3-oxo-1H-isoindol-4-yl]-3-fluoro-2-methylbenzenecarboximidate
SMILES[H]/N=C(\O/C(C)=N/[H])c1ccc(-c2cccc3c2C(=O)N(C(C2CC2)C(C)(C)O)C3)c(F)c1C
InChIInChI=1S/C25H28FN3O3/c1-13-17(23(28)32-14(2)27)10-11-19(21(13)26)18-7-5-6-16-12-29(24(30)20(16)18)22(15-8-9-15)25(3,4)31/h5-7,10-11,15,22,27-28,31H,8-9,12H2,1-4H3/b27-14+,28-23-
InChIKeyJLLDUZPXAUNBCM-FORJQHLJSA-N
XLogP4.65
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-[2-fluoro-3-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one
CID 163381890
ethanimidoyl 4-[2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]-2-methylbenzenecarboximidothioate
CID 167085650
[2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]boronic acid
CID 163382390
2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3H-isoindol-1-one
CID 163382256
2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-(1-methylindazol-3-yl)-3H-isoindol-1-one
CID 163382306
2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one
CID 163382012
2-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-3H-isoindol-1-one
CID 163382484
2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[1-methyl-3-(trifluoromethyl)indazol-5-yl]-3H-isoindol-1-one
CID 163381891
N-[2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-3-oxo-1H-isoindol-4-yl]-2,3-difluoro-6-methoxybenzamide
CID 163382337
2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-(1,3-dimethylindazol-5-yl)-6-fluoro-3H-isoindol-1-one
CID 163382195
2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-fluoro-7-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-3H-isoindol-1-one
CID 163382466
2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one
CID 163382318

Frequently Asked Questions

What is the IUPAC name of ethanimidoyl 4-[2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-3-oxo-1H-isoindol-4-yl]-3-fluoro-2-methylbenzenecarboximidate?
The IUPAC name of ethanimidoyl 4-[2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-3-oxo-1H-isoindol-4-yl]-3-fluoro-2-methylbenzenecarboximidate (CID 163382375) is ethanimidoyl 4-[2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-3-oxo-1H-isoindol-4-yl]-3-fluoro-2-methylbenzenecarboximidate.
What is the SMILES notation for ethanimidoyl 4-[2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-3-oxo-1H-isoindol-4-yl]-3-fluoro-2-methylbenzenecarboximidate?
The canonical SMILES for ethanimidoyl 4-[2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-3-oxo-1H-isoindol-4-yl]-3-fluoro-2-methylbenzenecarboximidate is [H]/N=C(\O/C(C)=N/[H])c1ccc(-c2cccc3c2C(=O)N(C(C2CC2)C(C)(C)O)C3)c(F)c1C.
What is the InChIKey of ethanimidoyl 4-[2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-3-oxo-1H-isoindol-4-yl]-3-fluoro-2-methylbenzenecarboximidate?
The InChIKey is JLLDUZPXAUNBCM-FORJQHLJSA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-13-17(23(28)32-14(2)27)10-11-19(21(13)26)18-7-5-6-16-12-29(24(30)20(16)18)22(15-8-9-15)25(3,4)31/h5-7,10-11,15,22,27-28,31H,8-9,12H2,1-4H3/b27-14+,28-23-.
What are the key properties of ethanimidoyl 4-[2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-3-oxo-1H-isoindol-4-yl]-3-fluoro-2-methylbenzenecarboximidate?
ethanimidoyl 4-[2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-3-oxo-1H-isoindol-4-yl]-3-fluoro-2-methylbenzenecarboximidate has a molecular weight of 437.52 g/mol, XLogP of 4.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethanimidoyl 4-[2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-3-oxo-1H-isoindol-4-yl]-3-fluoro-2-methylbenzenecarboximidate is sourced from PubChem (CID 163382375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).