N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide

C20H17BrFN3O3 — CID 56545201

IUPACN-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide
SMILESO=C(CNC(=O)C1c2ccccc2C(=O)N1C1CC1)Nc1ccc(Br)cc1F
InChIInChI=1S/C20H17BrFN3O3/c21-11-5-8-16(15(22)9-11)24-17(26)10-23-19(27)18-13-3-1-2-4-14(13)20(28)25(18)12-6-7-12/h1-5,8-9,12,18H,6-7,10H2,(H,23,27)(H,24,26)
InChIKeyFANOOGISXPYFBN-UHFFFAOYSA-N
MW446.28 g/mol
LogP3.00
Rot. Bonds5

About N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide

N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 56545201) has the molecular formula C20H17BrFN3O3 and a molecular weight of 446.28 g/mol. Its IUPAC name is N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide
PubChem CID56545201
Molecular FormulaC20H17BrFN3O3
Molecular Weight446.28 g/mol
Exact Mass445.04
IUPAC NameN-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide
SMILESO=C(CNC(=O)C1c2ccccc2C(=O)N1C1CC1)Nc1ccc(Br)cc1F
InChIInChI=1S/C20H17BrFN3O3/c21-11-5-8-16(15(22)9-11)24-17(26)10-23-19(27)18-13-3-1-2-4-14(13)20(28)25(18)12-6-7-12/h1-5,8-9,12,18H,6-7,10H2,(H,23,27)(H,24,26)
InChIKeyFANOOGISXPYFBN-UHFFFAOYSA-N
XLogP3.00
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.28
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide with MolForge

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Related Compounds

2-cyclopropyl-N-[2-(3,5-dimethylanilino)-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide
CID 47801589
N-[2-[(6-chloro-1H-benzimidazol-4-yl)amino]-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide
CID 75452918
(1S)-2-cyclopropyl-3-oxo-N-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]-1H-isoindole-1-carboxamide
CID 95348486
2-cyclopropyl-N-[2-[(4-hydroxypyrrolidin-3-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide;hydrochloride
CID 120948406
(1R)-2-cyclopropyl-3-oxo-N-[2-oxo-2-[[(1S)-1-[(2S)-oxolan-2-yl]ethyl]amino]ethyl]-1H-isoindole-1-carboxamide
CID 98786675
2-cyclooctyl-N-cyclopentyl-3-oxo-1H-isoindole-1-carboxamide
CID 4252906
N-(4-bromo-2-fluorophenyl)-2-cycloheptylacetamide
CID 114457942
N-(4-bromo-2-fluorophenyl)-2-(propylamino)acetamide
CID 60648489
N-[(4-hydroxyphenyl)methyl]-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxamide
CID 70943708
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]cyclopropanecarboxamide
CID 27781440
2-(3-bromoanilino)-N-(4-bromo-2-fluorophenyl)acetamide
CID 9080342
N-(4-bromo-2-fluorophenyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 16520358

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide (CID 56545201) is N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide is O=C(CNC(=O)C1c2ccccc2C(=O)N1C1CC1)Nc1ccc(Br)cc1F.
What is the InChIKey of N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is FANOOGISXPYFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN3O3/c21-11-5-8-16(15(22)9-11)24-17(26)10-23-19(27)18-13-3-1-2-4-14(13)20(28)25(18)12-6-7-12/h1-5,8-9,12,18H,6-7,10H2,(H,23,27)(H,24,26).
What are the key properties of N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide?
N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 446.28 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 56545201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).