6-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-3,3-dimethyl-1-oxo-2H-isoindole-5-carboxamide

C19H19BrFN3O4 — CID 88942623

IUPAC6-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-3,3-dimethyl-1-oxo-2H-isoindole-5-carboxamide
SMILESCC1(C)NC(=O)c2cc(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21
InChIInChI=1S/C19H19BrFN3O4/c1-19(2)13-8-12(18(27)24-28-6-5-25)16(9-11(13)17(26)23-19)22-15-4-3-10(20)7-14(15)21/h3-4,7-9,22,25H,5-6H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyKJUBLDBUJBVMHD-UHFFFAOYSA-N
MW452.28 g/mol
LogP2.96
Rot. Bonds6

About 6-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-3,3-dimethyl-1-oxo-2H-isoindole-5-carboxamide

6-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-3,3-dimethyl-1-oxo-2H-isoindole-5-carboxamide (PubChem CID 88942623) has the molecular formula C19H19BrFN3O4 and a molecular weight of 452.28 g/mol. Its IUPAC name is 6-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-3,3-dimethyl-1-oxo-2H-isoindole-5-carboxamide.

Molecular Properties

Compound Name6-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-3,3-dimethyl-1-oxo-2H-isoindole-5-carboxamide
PubChem CID88942623
Molecular FormulaC19H19BrFN3O4
Molecular Weight452.28 g/mol
Exact Mass451.05
IUPAC Name6-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-3,3-dimethyl-1-oxo-2H-isoindole-5-carboxamide
SMILESCC1(C)NC(=O)c2cc(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21
InChIInChI=1S/C19H19BrFN3O4/c1-19(2)13-8-12(18(27)24-28-6-5-25)16(9-11(13)17(26)23-19)22-15-4-3-10(20)7-14(15)21/h3-4,7-9,22,25H,5-6H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyKJUBLDBUJBVMHD-UHFFFAOYSA-N
XLogP2.96
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.28
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
4,5-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 10114957
4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 10224849
4-(4-bromo-2-fluoroanilino)-5-fluoro-6-oxo-N-propoxy-1H-pyridine-3-carboxamide
CID 87855012
2-(4-bromo-2-fluoroanilino)-5-(dimethylamino)-3-fluoro-N-(2-hydroxyethoxy)-4-(methylideneamino)benzamide
CID 155220776
2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 58368273
4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 11213014
4-[2-fluoro-4-(hydroxymethyl)anilino]-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 89335310
4-bromo-N-(2-hydroxyethoxy)-2-methylbenzamide
CID 165437737
4-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-[1,2]thiazolo[5,4-c]pyridine-5-carboxamide
CID 88913019
CID 89010523
CID 89010523
3,4-difluoro-2-[2-fluoro-4-(3-methoxypropyl)anilino]-N-(2-hydroxyethoxy)benzamide
CID 10216123

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-3,3-dimethyl-1-oxo-2H-isoindole-5-carboxamide?
The IUPAC name of 6-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-3,3-dimethyl-1-oxo-2H-isoindole-5-carboxamide (CID 88942623) is 6-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-3,3-dimethyl-1-oxo-2H-isoindole-5-carboxamide.
What is the SMILES notation for 6-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-3,3-dimethyl-1-oxo-2H-isoindole-5-carboxamide?
The canonical SMILES for 6-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-3,3-dimethyl-1-oxo-2H-isoindole-5-carboxamide is CC1(C)NC(=O)c2cc(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21.
What is the InChIKey of 6-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-3,3-dimethyl-1-oxo-2H-isoindole-5-carboxamide?
The InChIKey is KJUBLDBUJBVMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFN3O4/c1-19(2)13-8-12(18(27)24-28-6-5-25)16(9-11(13)17(26)23-19)22-15-4-3-10(20)7-14(15)21/h3-4,7-9,22,25H,5-6H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of 6-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-3,3-dimethyl-1-oxo-2H-isoindole-5-carboxamide?
6-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-3,3-dimethyl-1-oxo-2H-isoindole-5-carboxamide has a molecular weight of 452.28 g/mol, XLogP of 2.96, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-3,3-dimethyl-1-oxo-2H-isoindole-5-carboxamide is sourced from PubChem (CID 88942623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).