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

C23H20Cl2N2O3 — CID 124579112

IUPACN-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2-chlorophenyl)methyl]benzamide
SMILESC[C@@H]1C=CC[C@@H]2C(=O)N(N(Cc3ccccc3Cl)C(=O)c3ccccc3Cl)C(=O)[C@H]12
InChIInChI=1S/C23H20Cl2N2O3/c1-14-7-6-10-17-20(14)23(30)27(22(17)29)26(13-15-8-2-4-11-18(15)24)21(28)16-9-3-5-12-19(16)25/h2-9,11-12,14,17,20H,10,13H2,1H3/t14-,17+,20-/m1/s1
InChIKeyOMQZPSYCJZKNHW-CFLQYTFWSA-N
MW443.33 g/mol
LogP4.75
Rot. Bonds4

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

N-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2-chlorophenyl)methyl]benzamide (PubChem CID 124579112) has the molecular formula C23H20Cl2N2O3 and a molecular weight of 443.33 g/mol. Its IUPAC name is N-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2-chlorophenyl)methyl]benzamide.

Molecular Properties

Compound NameN-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2-chlorophenyl)methyl]benzamide
PubChem CID124579112
Molecular FormulaC23H20Cl2N2O3
Molecular Weight443.33 g/mol
Exact Mass442.09
IUPAC NameN-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2-chlorophenyl)methyl]benzamide
SMILESC[C@@H]1C=CC[C@@H]2C(=O)N(N(Cc3ccccc3Cl)C(=O)c3ccccc3Cl)C(=O)[C@H]12
InChIInChI=1S/C23H20Cl2N2O3/c1-14-7-6-10-17-20(14)23(30)27(22(17)29)26(13-15-8-2-4-11-18(15)24)21(28)16-9-3-5-12-19(16)25/h2-9,11-12,14,17,20H,10,13H2,1H3/t14-,17+,20-/m1/s1
InChIKeyOMQZPSYCJZKNHW-CFLQYTFWSA-N
XLogP4.75
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 54.75
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,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,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(4-chlorophenyl)methyl]benzamide
CID 124579351
N-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichloro-N-phenacylbenzamide
CID 92543088
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-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chloro-N-[(2-fluorophenyl)methyl]benzamide
CID 7366957
N-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-bromophenyl)-2-oxoethyl]-3,4-dichlorobenzamide
CID 98107086
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,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-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 124715333
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
(3aR,4S,7aS)-2-(2-benzoyl-4-chlorophenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11892758
(3aS,4R,7aS)-2-[4-(2-chlorophenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7428585

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2-chlorophenyl)methyl]benzamide?
The IUPAC name of 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) is N-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2-chlorophenyl)methyl]benzamide.
What is the SMILES notation for N-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2-chlorophenyl)methyl]benzamide?
The canonical SMILES for N-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2-chlorophenyl)methyl]benzamide is C[C@@H]1C=CC[C@@H]2C(=O)N(N(Cc3ccccc3Cl)C(=O)c3ccccc3Cl)C(=O)[C@H]12.
What is the InChIKey of N-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2-chlorophenyl)methyl]benzamide?
The InChIKey is OMQZPSYCJZKNHW-CFLQYTFWSA-N. The full InChI is InChI=1S/C23H20Cl2N2O3/c1-14-7-6-10-17-20(14)23(30)27(22(17)29)26(13-15-8-2-4-11-18(15)24)21(28)16-9-3-5-12-19(16)25/h2-9,11-12,14,17,20H,10,13H2,1H3/t14-,17+,20-/m1/s1.
What are the key properties of N-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2-chlorophenyl)methyl]benzamide?
N-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2-chlorophenyl)methyl]benzamide has a molecular weight of 443.33 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2-chlorophenyl)methyl]benzamide is sourced from PubChem (CID 124579112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).