N-ethyl-N-(4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide

C22H21FN2O4 — CID 51198650

IUPACN-ethyl-N-(4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
SMILESCCN(C(=O)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)c1ccc(F)cc1
InChIInChI=1S/C22H21FN2O4/c1-2-24(16-8-6-15(23)7-9-16)20(26)14-5-10-18-19(12-14)22(28)25(21(18)27)13-17-4-3-11-29-17/h5-10,12,17H,2-4,11,13H2,1H3
InChIKeyBCUCNBOARGKNGS-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.27
Rot. Bonds5

About N-ethyl-N-(4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide

N-ethyl-N-(4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide (PubChem CID 51198650) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is N-ethyl-N-(4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-(4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
PubChem CID51198650
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC NameN-ethyl-N-(4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
SMILESCCN(C(=O)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)c1ccc(F)cc1
InChIInChI=1S/C22H21FN2O4/c1-2-24(16-8-6-15(23)7-9-16)20(26)14-5-10-18-19(12-14)22(28)25(21(18)27)13-17-4-3-11-29-17/h5-10,12,17H,2-4,11,13H2,1H3
InChIKeyBCUCNBOARGKNGS-UHFFFAOYSA-N
XLogP3.27
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid
CID 789609
1,3-dioxo-2-(oxolan-2-ylmethyl)-N-propyl-N-(2,2,2-trifluoroethyl)isoindole-5-carboxamide
CID 55762387
N-[(3,4-dichlorophenyl)methyl]-N-ethyl-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 60538124
N-[2-(4-fluorophenoxy)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 46599885
N-methyl-N-[(4-methylphenyl)methyl]-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 38046584
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 31443327
N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119501013
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-[(3-bromo-5-fluorophenyl)methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55907000
N-[(2-methoxyphenyl)methyl]-1,3-dioxo-N,2-bis(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55968894
N-(cyclobutylmethyl)-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 38656070

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The IUPAC name of N-ethyl-N-(4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide (CID 51198650) is N-ethyl-N-(4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide.
What is the SMILES notation for N-ethyl-N-(4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The canonical SMILES for N-ethyl-N-(4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide is CCN(C(=O)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)c1ccc(F)cc1.
What is the InChIKey of N-ethyl-N-(4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The InChIKey is BCUCNBOARGKNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4/c1-2-24(16-8-6-15(23)7-9-16)20(26)14-5-10-18-19(12-14)22(28)25(21(18)27)13-17-4-3-11-29-17/h5-10,12,17H,2-4,11,13H2,1H3.
What are the key properties of N-ethyl-N-(4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
N-ethyl-N-(4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide has a molecular weight of 396.42 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide is sourced from PubChem (CID 51198650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).