4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-3-hydroxyisoquinolin-1-one

C23H24FN3O2 — CID 136792757

IUPAC4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-3-hydroxyisoquinolin-1-one
SMILESCCN1CCC[C@@H]1C/N=C/c1c(O)n(-c2ccccc2F)c(=O)c2ccccc12
InChIInChI=1S/C23H24FN3O2/c1-2-26-13-7-8-16(26)14-25-15-19-17-9-3-4-10-18(17)22(28)27(23(19)29)21-12-6-5-11-20(21)24/h3-6,9-12,15-16,29H,2,7-8,13-14H2,1H3/b25-15+/t16-/m1/s1
InChIKeyHEWMLLFLCAYXOD-FYHAJLKWSA-N
MW393.46 g/mol
LogP3.74
Rot. Bonds5

About 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-3-hydroxyisoquinolin-1-one

4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-3-hydroxyisoquinolin-1-one (PubChem CID 136792757) has the molecular formula C23H24FN3O2 and a molecular weight of 393.46 g/mol. Its IUPAC name is 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-3-hydroxyisoquinolin-1-one.

Molecular Properties

Compound Name4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-3-hydroxyisoquinolin-1-one
PubChem CID136792757
Molecular FormulaC23H24FN3O2
Molecular Weight393.46 g/mol
Exact Mass393.19
IUPAC Name4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-3-hydroxyisoquinolin-1-one
SMILESCCN1CCC[C@@H]1C/N=C/c1c(O)n(-c2ccccc2F)c(=O)c2ccccc12
InChIInChI=1S/C23H24FN3O2/c1-2-26-13-7-8-16(26)14-25-15-19-17-9-3-4-10-18(17)22(28)27(23(19)29)21-12-6-5-11-20(21)24/h3-6,9-12,15-16,29H,2,7-8,13-14H2,1H3/b25-15+/t16-/m1/s1
InChIKeyHEWMLLFLCAYXOD-FYHAJLKWSA-N
XLogP3.74
TPSA57.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-3-hydroxyisoquinolin-1-one
CID 135931509
4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-3-hydroxy-2-(2-nitrophenyl)isoquinolin-1-one
CID 135883203
2-(3-chloro-2-methylphenyl)-4-[(1-ethylpyrrolidin-2-yl)methyliminomethyl]-3-hydroxyisoquinolin-1-one
CID 135570241
2-(3,5-dimethylphenyl)-4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-3-hydroxyisoquinolin-1-one
CID 2030864
4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(2-ethylphenyl)-3-hydroxyisoquinolin-1-one
CID 136700653
N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide
CID 111075697
2-(2-chlorophenyl)-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one
CID 4107759
1-(2-fluorophenyl)-2-propylpyrrolidine
CID 67817363
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46250897
4-[(4-butylphenyl)iminomethyl]-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one
CID 4293867
2-(2,4-difluorophenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-oxoisoquinoline-4-carboxamide
CID 4625886
3-hydroxy-4-(methyliminomethyl)-2-phenylisoquinolin-1-one
CID 4897006

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-3-hydroxyisoquinolin-1-one?
The IUPAC name of 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-3-hydroxyisoquinolin-1-one (CID 136792757) is 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-3-hydroxyisoquinolin-1-one.
What is the SMILES notation for 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-3-hydroxyisoquinolin-1-one?
The canonical SMILES for 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-3-hydroxyisoquinolin-1-one is CCN1CCC[C@@H]1C/N=C/c1c(O)n(-c2ccccc2F)c(=O)c2ccccc12.
What is the InChIKey of 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-3-hydroxyisoquinolin-1-one?
The InChIKey is HEWMLLFLCAYXOD-FYHAJLKWSA-N. The full InChI is InChI=1S/C23H24FN3O2/c1-2-26-13-7-8-16(26)14-25-15-19-17-9-3-4-10-18(17)22(28)27(23(19)29)21-12-6-5-11-20(21)24/h3-6,9-12,15-16,29H,2,7-8,13-14H2,1H3/b25-15+/t16-/m1/s1.
What are the key properties of 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-3-hydroxyisoquinolin-1-one?
4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-3-hydroxyisoquinolin-1-one has a molecular weight of 393.46 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-3-hydroxyisoquinolin-1-one is sourced from PubChem (CID 136792757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).