4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)benzamide

C21H17FN2O3 — CID 43859499

IUPAC4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)benzamide
SMILESO=C(Nc1ccccc1F)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1
InChIInChI=1S/C21H17FN2O3/c22-17-7-3-4-8-18(17)23-19(25)13-9-11-14(12-10-13)24-20(26)15-5-1-2-6-16(15)21(24)27/h1-4,7-12,15-16H,5-6H2,(H,23,25)
InChIKeyFNGPSAKPJHUDTH-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.53
Rot. Bonds3

About 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)benzamide

4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)benzamide (PubChem CID 43859499) has the molecular formula C21H17FN2O3 and a molecular weight of 364.38 g/mol. Its IUPAC name is 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)benzamide.

Molecular Properties

Compound Name4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)benzamide
PubChem CID43859499
Molecular FormulaC21H17FN2O3
Molecular Weight364.38 g/mol
Exact Mass364.12
IUPAC Name4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)benzamide
SMILESO=C(Nc1ccccc1F)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1
InChIInChI=1S/C21H17FN2O3/c22-17-7-3-4-8-18(17)23-19(25)13-9-11-14(12-10-13)24-20(26)15-5-1-2-6-16(15)21(24)27/h1-4,7-12,15-16H,5-6H2,(H,23,25)
InChIKeyFNGPSAKPJHUDTH-UHFFFAOYSA-N
XLogP3.53
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoyl]amino]benzoic acid
CID 1217042
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxyphenyl)benzamide
CID 43859477
N-(3-chlorophenyl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
CID 43859493
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide
CID 1217053
4-[(3aS,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-ethylphenyl)benzamide
CID 11947098
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-fluorophenyl)propanamide
CID 11918816
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 6923576
4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-ethylphenyl)benzamide
CID 51580623
N-(2-fluorophenyl)naphthalene-2-carboxamide
CID 883701
4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-phenylbenzamide
CID 27903297
4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-hydroxyphenyl)benzamide
CID 124715550
N-(2,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
CID 2893011

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)benzamide?
The IUPAC name of 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)benzamide (CID 43859499) is 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)benzamide.
What is the SMILES notation for 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)benzamide?
The canonical SMILES for 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)benzamide is O=C(Nc1ccccc1F)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1.
What is the InChIKey of 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)benzamide?
The InChIKey is FNGPSAKPJHUDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3/c22-17-7-3-4-8-18(17)23-19(25)13-9-11-14(12-10-13)24-20(26)15-5-1-2-6-16(15)21(24)27/h1-4,7-12,15-16H,5-6H2,(H,23,25).
What are the key properties of 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)benzamide?
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)benzamide has a molecular weight of 364.38 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)benzamide is sourced from PubChem (CID 43859499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).