3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-5-fluoro-4-methylbenzamide

C18H20FN3O4 — CID 55732741

IUPAC3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-5-fluoro-4-methylbenzamide
SMILESCc1c(F)cc(C(N)=O)cc1NC(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C18H20FN3O4/c1-9-13(19)6-10(16(20)24)7-14(9)21-15(23)8-22-17(25)11-4-2-3-5-12(11)18(22)26/h6-7,11-12H,2-5,8H2,1H3,(H2,20,24)(H,21,23)
InChIKeyVRWFXNNREKBZKQ-UHFFFAOYSA-N
MW361.37 g/mol
LogP1.35
Rot. Bonds4

About 3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-5-fluoro-4-methylbenzamide

3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-5-fluoro-4-methylbenzamide (PubChem CID 55732741) has the molecular formula C18H20FN3O4 and a molecular weight of 361.37 g/mol. Its IUPAC name is 3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-5-fluoro-4-methylbenzamide.

Molecular Properties

Compound Name3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-5-fluoro-4-methylbenzamide
PubChem CID55732741
Molecular FormulaC18H20FN3O4
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-5-fluoro-4-methylbenzamide
SMILESCc1c(F)cc(C(N)=O)cc1NC(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C18H20FN3O4/c1-9-13(19)6-10(16(20)24)7-14(9)21-15(23)8-22-17(25)11-4-2-3-5-12(11)18(22)26/h6-7,11-12H,2-5,8H2,1H3,(H2,20,24)(H,21,23)
InChIKeyVRWFXNNREKBZKQ-UHFFFAOYSA-N
XLogP1.35
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-5-fluoro-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-4-piperidin-1-ylbenzamide
CID 51631214
3-[[2-(cyclopropylamino)acetyl]amino]-5-fluoro-4-methylbenzamide
CID 54924427
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 2654454
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 2708221
methyl 3-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-4-methylbenzoate
CID 7920523
4-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-methylbenzamide
CID 98366787
N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 55548401
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylphenyl)acetamide
CID 2666301
5-(5-carbamoyl-3-fluoro-2-methylanilino)-5-oxopentanoic acid
CID 60940811
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-chlorophenyl)acetamide
CID 2708226
4-chloro-N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]benzamide
CID 55677963
3-fluoro-4-methyl-5-(1-piperidin-2-ylpropan-2-ylamino)benzamide
CID 79535920

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-5-fluoro-4-methylbenzamide?
The IUPAC name of 3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-5-fluoro-4-methylbenzamide (CID 55732741) is 3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-5-fluoro-4-methylbenzamide.
What is the SMILES notation for 3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-5-fluoro-4-methylbenzamide?
The canonical SMILES for 3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-5-fluoro-4-methylbenzamide is Cc1c(F)cc(C(N)=O)cc1NC(=O)CN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-5-fluoro-4-methylbenzamide?
The InChIKey is VRWFXNNREKBZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4/c1-9-13(19)6-10(16(20)24)7-14(9)21-15(23)8-22-17(25)11-4-2-3-5-12(11)18(22)26/h6-7,11-12H,2-5,8H2,1H3,(H2,20,24)(H,21,23).
What are the key properties of 3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-5-fluoro-4-methylbenzamide?
3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-5-fluoro-4-methylbenzamide has a molecular weight of 361.37 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-5-fluoro-4-methylbenzamide is sourced from PubChem (CID 55732741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).