3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide

C22H20N2O3 — CID 1217053

IUPAC3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide
SMILESCc1ccccc1NC(=O)c1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1
InChIInChI=1S/C22H20N2O3/c1-14-7-2-5-12-19(14)23-20(25)15-8-6-9-16(13-15)24-21(26)17-10-3-4-11-18(17)22(24)27/h2-9,12-13,17-18H,10-11H2,1H3,(H,23,25)/t17-,18-/m0/s1
InChIKeyXZZAFGXDMIEHBX-ROUUACIJSA-N
MW360.41 g/mol
LogP3.70
Rot. Bonds3

About 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide

3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide (PubChem CID 1217053) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide.

Molecular Properties

Compound Name3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide
PubChem CID1217053
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide
SMILESCc1ccccc1NC(=O)c1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1
InChIInChI=1S/C22H20N2O3/c1-14-7-2-5-12-19(14)23-20(25)15-8-6-9-16(13-15)24-21(26)17-10-3-4-11-18(17)22(24)27/h2-9,12-13,17-18H,10-11H2,1H3,(H,23,25)/t17-,18-/m0/s1
InChIKeyXZZAFGXDMIEHBX-ROUUACIJSA-N
XLogP3.70
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.70
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

3-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide
CID 98339372
N-(2,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
CID 2893011
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide
CID 2185501
3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-chlorophenyl)benzamide
CID 1345359
3-[(1R,2S,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methylphenyl)benzamide
CID 6567493
3-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methylphenyl)benzamide
CID 124776214
N-(2,3-dimethylphenyl)-3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 11947183
3-[(3aS,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3-dimethylphenyl)benzamide
CID 92538871
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)benzamide
CID 98093023
N-(2,3-dimethylphenyl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 7733040
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)benzamide
CID 43859499
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxyphenyl)benzamide
CID 43859477

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide?
The IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide (CID 1217053) is 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide.
What is the SMILES notation for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide?
The canonical SMILES for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide is Cc1ccccc1NC(=O)c1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1.
What is the InChIKey of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide?
The InChIKey is XZZAFGXDMIEHBX-ROUUACIJSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-14-7-2-5-12-19(14)23-20(25)15-8-6-9-16(13-15)24-21(26)17-10-3-4-11-18(17)22(24)27/h2-9,12-13,17-18H,10-11H2,1H3,(H,23,25)/t17-,18-/m0/s1.
What are the key properties of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide?
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide has a molecular weight of 360.41 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide is sourced from PubChem (CID 1217053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).