N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-[2-(4-fluorophenyl)-2-oxoethyl]benzamide

C23H19Cl2FN2O4 — CID 124558214

IUPACN-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-[2-(4-fluorophenyl)-2-oxoethyl]benzamide
SMILESO=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccc(F)cc1
InChIInChI=1S/C23H19Cl2FN2O4/c24-14-7-10-18(19(25)11-14)21(30)27(12-20(29)13-5-8-15(26)9-6-13)28-22(31)16-3-1-2-4-17(16)23(28)32/h5-11,16-17H,1-4,12H2/t16-,17+
InChIKeyXYPGDRHWSVLDMD-CALCHBBNSA-N
MW477.32 g/mol
LogP4.55
Rot. Bonds5

About N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-[2-(4-fluorophenyl)-2-oxoethyl]benzamide

N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-[2-(4-fluorophenyl)-2-oxoethyl]benzamide (PubChem CID 124558214) has the molecular formula C23H19Cl2FN2O4 and a molecular weight of 477.32 g/mol. Its IUPAC name is N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-[2-(4-fluorophenyl)-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-[2-(4-fluorophenyl)-2-oxoethyl]benzamide
PubChem CID124558214
Molecular FormulaC23H19Cl2FN2O4
Molecular Weight477.32 g/mol
Exact Mass476.07
IUPAC NameN-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-[2-(4-fluorophenyl)-2-oxoethyl]benzamide
SMILESO=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccc(F)cc1
InChIInChI=1S/C23H19Cl2FN2O4/c24-14-7-10-18(19(25)11-14)21(30)27(12-20(29)13-5-8-15(26)9-6-13)28-22(31)16-3-1-2-4-17(16)23(28)32/h5-11,16-17H,1-4,12H2/t16-,17+
InChIKeyXYPGDRHWSVLDMD-CALCHBBNSA-N
XLogP4.55
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.32
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-[2-(4-fluorophenyl)-2-oxoethyl]benzamide with MolForge

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Related Compounds

N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-(2-oxo-2-thiophen-2-ylethyl)benzamide
CID 2301851
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
2,4-dichloro-N-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[2-(4-nitrophenyl)-2-oxoethyl]benzamide
CID 6554587
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,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-fluorophenyl)methyl]benzamide
CID 2233137
N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methylphenyl)-2-oxoethyl]-2-nitrobenzamide
CID 2978207
2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
CID 2984474
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,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(4-chlorophenyl)methyl]benzamide
CID 124579351
[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate
CID 2925591
2-[(2-chloro-4-fluorobenzoyl)-cyclopentylamino]acetic acid
CID 60826007
[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate
CID 5198646

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-[2-(4-fluorophenyl)-2-oxoethyl]benzamide?
The IUPAC name of N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-[2-(4-fluorophenyl)-2-oxoethyl]benzamide (CID 124558214) is N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-[2-(4-fluorophenyl)-2-oxoethyl]benzamide.
What is the SMILES notation for N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-[2-(4-fluorophenyl)-2-oxoethyl]benzamide?
The canonical SMILES for N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-[2-(4-fluorophenyl)-2-oxoethyl]benzamide is O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccc(F)cc1.
What is the InChIKey of N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-[2-(4-fluorophenyl)-2-oxoethyl]benzamide?
The InChIKey is XYPGDRHWSVLDMD-CALCHBBNSA-N. The full InChI is InChI=1S/C23H19Cl2FN2O4/c24-14-7-10-18(19(25)11-14)21(30)27(12-20(29)13-5-8-15(26)9-6-13)28-22(31)16-3-1-2-4-17(16)23(28)32/h5-11,16-17H,1-4,12H2/t16-,17+.
What are the key properties of N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-[2-(4-fluorophenyl)-2-oxoethyl]benzamide?
N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-[2-(4-fluorophenyl)-2-oxoethyl]benzamide has a molecular weight of 477.32 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-[2-(4-fluorophenyl)-2-oxoethyl]benzamide is sourced from PubChem (CID 124558214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).