6-(4-ethyl-2-fluoroanilino)-N-methoxy-1-oxo-2,3-dihydroisoindole-5-carboxamide

C18H18FN3O3 — CID 90714504

IUPAC6-(4-ethyl-2-fluoroanilino)-N-methoxy-1-oxo-2,3-dihydroisoindole-5-carboxamide
SMILESCCc1ccc(Nc2cc3c(cc2C(=O)NOC)CNC3=O)c(F)c1
InChIInChI=1S/C18H18FN3O3/c1-3-10-4-5-15(14(19)6-10)21-16-8-12-11(9-20-17(12)23)7-13(16)18(24)22-25-2/h4-8,21H,3,9H2,1-2H3,(H,20,23)(H,22,24)
InChIKeyYBOHGBFNESQKGY-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.67
Rot. Bonds5

About 6-(4-ethyl-2-fluoroanilino)-N-methoxy-1-oxo-2,3-dihydroisoindole-5-carboxamide

6-(4-ethyl-2-fluoroanilino)-N-methoxy-1-oxo-2,3-dihydroisoindole-5-carboxamide (PubChem CID 90714504) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is 6-(4-ethyl-2-fluoroanilino)-N-methoxy-1-oxo-2,3-dihydroisoindole-5-carboxamide.

Molecular Properties

Compound Name6-(4-ethyl-2-fluoroanilino)-N-methoxy-1-oxo-2,3-dihydroisoindole-5-carboxamide
PubChem CID90714504
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Name6-(4-ethyl-2-fluoroanilino)-N-methoxy-1-oxo-2,3-dihydroisoindole-5-carboxamide
SMILESCCc1ccc(Nc2cc3c(cc2C(=O)NOC)CNC3=O)c(F)c1
InChIInChI=1S/C18H18FN3O3/c1-3-10-4-5-15(14(19)6-10)21-16-8-12-11(9-20-17(12)23)7-13(16)18(24)22-25-2/h4-8,21H,3,9H2,1-2H3,(H,20,23)(H,22,24)
InChIKeyYBOHGBFNESQKGY-UHFFFAOYSA-N
XLogP2.67
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-oxo-2,3-dihydroisoindole-5-carboxamide
CID 44545707
N-[(2R)-2,3-dihydroxypropoxy]-6-(2-fluoro-4-iodoanilino)-1-oxo-2,3-dihydroisoindole-5-carboxamide
CID 45107546
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methoxybenzamide;ethane
CID 164602895
5-(cyclopropylsulfanylamino)-6-(2-fluoro-4-methylanilino)-2,3-dihydroisoindol-1-one;ethane
CID 143922162
3-(4-ethyl-2-fluoroanilino)-N-(3-hydroxypropyl)pyridine-4-carboxamide
CID 130376218
3,4-difluoro-2-[2-fluoro-4-(3-methoxypropyl)anilino]-N-(2-hydroxyethoxy)benzamide
CID 10216123
3,4-difluoro-2-(2-fluoro-4-propylanilino)-N-(2-hydroxyethoxy)benzamide
CID 10126260
6-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-3,3-dimethyl-1-oxo-2H-isoindole-5-carboxamide
CID 88942623
methyl 5-(4-ethyl-2-fluoroanilino)-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 123219286
[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(2-hydroxyethoxymethyl)azetidin-1-yl]methanone
CID 123880253
2-(4-ethyl-2-fluoroanilino)-1,5-dimethyl-6-oxopyridine-3-carboxylic acid
CID 91555123
4-[2-fluoro-4-(hydroxymethyl)anilino]-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 89335310

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethyl-2-fluoroanilino)-N-methoxy-1-oxo-2,3-dihydroisoindole-5-carboxamide?
The IUPAC name of 6-(4-ethyl-2-fluoroanilino)-N-methoxy-1-oxo-2,3-dihydroisoindole-5-carboxamide (CID 90714504) is 6-(4-ethyl-2-fluoroanilino)-N-methoxy-1-oxo-2,3-dihydroisoindole-5-carboxamide.
What is the SMILES notation for 6-(4-ethyl-2-fluoroanilino)-N-methoxy-1-oxo-2,3-dihydroisoindole-5-carboxamide?
The canonical SMILES for 6-(4-ethyl-2-fluoroanilino)-N-methoxy-1-oxo-2,3-dihydroisoindole-5-carboxamide is CCc1ccc(Nc2cc3c(cc2C(=O)NOC)CNC3=O)c(F)c1.
What is the InChIKey of 6-(4-ethyl-2-fluoroanilino)-N-methoxy-1-oxo-2,3-dihydroisoindole-5-carboxamide?
The InChIKey is YBOHGBFNESQKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3/c1-3-10-4-5-15(14(19)6-10)21-16-8-12-11(9-20-17(12)23)7-13(16)18(24)22-25-2/h4-8,21H,3,9H2,1-2H3,(H,20,23)(H,22,24).
What are the key properties of 6-(4-ethyl-2-fluoroanilino)-N-methoxy-1-oxo-2,3-dihydroisoindole-5-carboxamide?
6-(4-ethyl-2-fluoroanilino)-N-methoxy-1-oxo-2,3-dihydroisoindole-5-carboxamide has a molecular weight of 343.36 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethyl-2-fluoroanilino)-N-methoxy-1-oxo-2,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 90714504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).