N-(4-fluorophenyl)-3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide

C22H21FN2O3 — CID 2932824

IUPACN-(4-fluorophenyl)-3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
SMILESCC1CCC2C(=O)N(c3cccc(C(=O)Nc4ccc(F)cc4)c3)C(=O)C2C1
InChIInChI=1S/C22H21FN2O3/c1-13-5-10-18-19(11-13)22(28)25(21(18)27)17-4-2-3-14(12-17)20(26)24-16-8-6-15(23)7-9-16/h2-4,6-9,12-13,18-19H,5,10-11H2,1H3,(H,24,26)
InChIKeyKOTBWDRIGYCGAH-UHFFFAOYSA-N
MW380.42 g/mol
LogP4.00
Rot. Bonds3

About N-(4-fluorophenyl)-3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide

N-(4-fluorophenyl)-3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide (PubChem CID 2932824) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
PubChem CID2932824
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC NameN-(4-fluorophenyl)-3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
SMILESCC1CCC2C(=O)N(c3cccc(C(=O)Nc4ccc(F)cc4)c3)C(=O)C2C1
InChIInChI=1S/C22H21FN2O3/c1-13-5-10-18-19(11-13)22(28)25(21(18)27)17-4-2-3-14(12-17)20(26)24-16-8-6-15(23)7-9-16/h2-4,6-9,12-13,18-19H,5,10-11H2,1H3,(H,24,26)
InChIKeyKOTBWDRIGYCGAH-UHFFFAOYSA-N
XLogP4.00
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)benzamide
CID 11947267
3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)benzamide
CID 18555111
N-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-4-methylbenzamide
CID 11902574
3-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoic acid
CID 7074062
3-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-chloro-2-methylphenyl)benzamide
CID 11947227
3-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-fluorophenyl)benzamide
CID 98150555
(3aS,5R,7aS)-2-[3-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98255032
(3aR,5R,7aR)-2-(4-fluorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7218108
4-[[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]amino]benzoate
CID 7549718
(1-oxo-1-phenylpropan-2-yl) 3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
CID 2900333
(3aR,5R,7aR)-5-methyl-2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7297998
(3aR,5R,7aS)-5-methyl-2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7297999

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide?
The IUPAC name of N-(4-fluorophenyl)-3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide (CID 2932824) is N-(4-fluorophenyl)-3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide.
What is the SMILES notation for N-(4-fluorophenyl)-3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide?
The canonical SMILES for N-(4-fluorophenyl)-3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide is CC1CCC2C(=O)N(c3cccc(C(=O)Nc4ccc(F)cc4)c3)C(=O)C2C1.
What is the InChIKey of N-(4-fluorophenyl)-3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide?
The InChIKey is KOTBWDRIGYCGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3/c1-13-5-10-18-19(11-13)22(28)25(21(18)27)17-4-2-3-14(12-17)20(26)24-16-8-6-15(23)7-9-16/h2-4,6-9,12-13,18-19H,5,10-11H2,1H3,(H,24,26).
What are the key properties of N-(4-fluorophenyl)-3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide?
N-(4-fluorophenyl)-3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide has a molecular weight of 380.42 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide is sourced from PubChem (CID 2932824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).