N-[(3-bromo-5-fluorophenyl)methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide

C21H18BrFN2O4 — CID 55907000

IUPACN-[(3-bromo-5-fluorophenyl)methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
SMILESO=C(NCc1cc(F)cc(Br)c1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIInChI=1S/C21H18BrFN2O4/c22-14-6-12(7-15(23)9-14)10-24-19(26)13-3-4-17-18(8-13)21(28)25(20(17)27)11-16-2-1-5-29-16/h3-4,6-9,16H,1-2,5,10-11H2,(H,24,26)
InChIKeyFSUQKNLOSJWCQU-UHFFFAOYSA-N
MW461.29 g/mol
LogP3.29
Rot. Bonds5

About N-[(3-bromo-5-fluorophenyl)methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide

N-[(3-bromo-5-fluorophenyl)methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide (PubChem CID 55907000) has the molecular formula C21H18BrFN2O4 and a molecular weight of 461.29 g/mol. Its IUPAC name is N-[(3-bromo-5-fluorophenyl)methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-bromo-5-fluorophenyl)methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
PubChem CID55907000
Molecular FormulaC21H18BrFN2O4
Molecular Weight461.29 g/mol
Exact Mass460.04
IUPAC NameN-[(3-bromo-5-fluorophenyl)methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
SMILESO=C(NCc1cc(F)cc(Br)c1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIInChI=1S/C21H18BrFN2O4/c22-14-6-12(7-15(23)9-14)10-24-19(26)13-3-4-17-18(8-13)21(28)25(20(17)27)11-16-2-1-5-29-16/h3-4,6-9,16H,1-2,5,10-11H2,(H,24,26)
InChIKeyFSUQKNLOSJWCQU-UHFFFAOYSA-N
XLogP3.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.29
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-fluorophenyl)methyl]-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 26241420
N-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 1262389
N-(cyclobutylmethyl)-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 38656070
N-[(2-methylphenyl)methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 46653554
N-[(3-bromo-5-fluorophenyl)methyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 55907648
N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119501013
N-[2-(4-fluorophenoxy)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 46599885
N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
CID 119501012
N-(2-amino-2-methylpropyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119626953
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362324
N-(3,3-dimethylbutyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55656269
1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid
CID 789609

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide (CID 55907000) is N-[(3-bromo-5-fluorophenyl)methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide.
What is the SMILES notation for N-[(3-bromo-5-fluorophenyl)methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The canonical SMILES for N-[(3-bromo-5-fluorophenyl)methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide is O=C(NCc1cc(F)cc(Br)c1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O.
What is the InChIKey of N-[(3-bromo-5-fluorophenyl)methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The InChIKey is FSUQKNLOSJWCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrFN2O4/c22-14-6-12(7-15(23)9-14)10-24-19(26)13-3-4-17-18(8-13)21(28)25(20(17)27)11-16-2-1-5-29-16/h3-4,6-9,16H,1-2,5,10-11H2,(H,24,26).
What are the key properties of N-[(3-bromo-5-fluorophenyl)methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
N-[(3-bromo-5-fluorophenyl)methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide has a molecular weight of 461.29 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-fluorophenyl)methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide is sourced from PubChem (CID 55907000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).