N-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(4-chlorophenyl)methyl]benzamide

C22H18Cl2N2O3 — CID 124579351

IUPACN-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(4-chlorophenyl)methyl]benzamide
SMILESO=C(c1ccccc1Cl)N(Cc1ccc(Cl)cc1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C22H18Cl2N2O3/c23-15-11-9-14(10-12-15)13-25(20(27)18-7-3-4-8-19(18)24)26-21(28)16-5-1-2-6-17(16)22(26)29/h1-4,7-12,16-17H,5-6,13H2/t16-,17-/m1/s1
InChIKeyVBZGEIKKVKGGPZ-IAGOWNOFSA-N
MW429.30 g/mol
LogP4.50
Rot. Bonds4

About N-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(4-chlorophenyl)methyl]benzamide

N-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(4-chlorophenyl)methyl]benzamide (PubChem CID 124579351) has the molecular formula C22H18Cl2N2O3 and a molecular weight of 429.30 g/mol. Its IUPAC name is N-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(4-chlorophenyl)methyl]benzamide.

Molecular Properties

Compound NameN-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(4-chlorophenyl)methyl]benzamide
PubChem CID124579351
Molecular FormulaC22H18Cl2N2O3
Molecular Weight429.30 g/mol
Exact Mass428.07
IUPAC NameN-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(4-chlorophenyl)methyl]benzamide
SMILESO=C(c1ccccc1Cl)N(Cc1ccc(Cl)cc1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C22H18Cl2N2O3/c23-15-11-9-14(10-12-15)13-25(20(27)18-7-3-4-8-19(18)24)26-21(28)16-5-1-2-6-17(16)22(26)29/h1-4,7-12,16-17H,5-6,13H2/t16-,17-/m1/s1
InChIKeyVBZGEIKKVKGGPZ-IAGOWNOFSA-N
XLogP4.50
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 54.50
H-Bond Donors ≤ 50
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

N-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[2-(2,4-dichlorophenyl)-2-oxoethyl]benzamide
CID 28985059
2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
CID 2984474
N-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2-chlorophenyl)methyl]benzamide
CID 124579111
N-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2-chlorophenyl)methyl]benzamide
CID 124579112
N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chloro-N-[(2-fluorophenyl)methyl]benzamide
CID 7366957
N-[(4-bromophenyl)methyl]-2-chloro-N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 98166783
2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 124715333
2-chloro-N-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2-fluorophenyl)methyl]benzamide
CID 98188931
N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chloro-N-[2-(3-methoxyphenyl)-2-oxoethyl]benzamide
CID 51578367
N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-fluorophenyl)methyl]benzamide
CID 2233137
N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl]benzamide
CID 27791230
N-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-bromophenyl)methyl]-2-nitrobenzamide
CID 124579574

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(4-chlorophenyl)methyl]benzamide?
The IUPAC name of N-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(4-chlorophenyl)methyl]benzamide (CID 124579351) is N-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(4-chlorophenyl)methyl]benzamide.
What is the SMILES notation for N-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(4-chlorophenyl)methyl]benzamide?
The canonical SMILES for N-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(4-chlorophenyl)methyl]benzamide is O=C(c1ccccc1Cl)N(Cc1ccc(Cl)cc1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of N-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(4-chlorophenyl)methyl]benzamide?
The InChIKey is VBZGEIKKVKGGPZ-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H18Cl2N2O3/c23-15-11-9-14(10-12-15)13-25(20(27)18-7-3-4-8-19(18)24)26-21(28)16-5-1-2-6-17(16)22(26)29/h1-4,7-12,16-17H,5-6,13H2/t16-,17-/m1/s1.
What are the key properties of N-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(4-chlorophenyl)methyl]benzamide?
N-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(4-chlorophenyl)methyl]benzamide has a molecular weight of 429.30 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(4-chlorophenyl)methyl]benzamide is sourced from PubChem (CID 124579351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).