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

C22H20ClFN2O3 — CID 2233137

IUPACN-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-fluorophenyl)methyl]benzamide
SMILESO=C(c1ccc(Cl)cc1)N(Cc1ccccc1F)N1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C22H20ClFN2O3/c23-16-11-9-14(10-12-16)20(27)25(13-15-5-1-4-8-19(15)24)26-21(28)17-6-2-3-7-18(17)22(26)29/h1,4-5,8-12,17-18H,2-3,6-7,13H2/t17-,18+
InChIKeyNLPQFWACSJJZDL-HDICACEKSA-N
MW414.86 g/mol
LogP4.21
Rot. Bonds4

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

N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-fluorophenyl)methyl]benzamide (PubChem CID 2233137) has the molecular formula C22H20ClFN2O3 and a molecular weight of 414.86 g/mol. Its IUPAC name is N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound NameN-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-fluorophenyl)methyl]benzamide
PubChem CID2233137
Molecular FormulaC22H20ClFN2O3
Molecular Weight414.86 g/mol
Exact Mass414.11
IUPAC NameN-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-fluorophenyl)methyl]benzamide
SMILESO=C(c1ccc(Cl)cc1)N(Cc1ccccc1F)N1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C22H20ClFN2O3/c23-16-11-9-14(10-12-16)20(27)25(13-15-5-1-4-8-19(15)24)26-21(28)17-6-2-3-7-18(17)22(26)29/h1,4-5,8-12,17-18H,2-3,6-7,13H2/t17-,18+
InChIKeyNLPQFWACSJJZDL-HDICACEKSA-N
XLogP4.21
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.86
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-nitrophenyl)methyl]benzamide
CID 124579541
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,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
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,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(4-chlorophenyl)methyl]benzamide
CID 124579351
N-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chlorobenzamide
CID 27904607
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8847577
2-chloro-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19120008
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8577117
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
4-chloro-N-[2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]ethyl]benzamide
CID 55545972

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-fluorophenyl)methyl]benzamide?
The IUPAC name of N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-fluorophenyl)methyl]benzamide (CID 2233137) is N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-fluorophenyl)methyl]benzamide.
What is the SMILES notation for N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-fluorophenyl)methyl]benzamide?
The canonical SMILES for N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-fluorophenyl)methyl]benzamide is O=C(c1ccc(Cl)cc1)N(Cc1ccccc1F)N1C(=O)[C@H]2CCCC[C@H]2C1=O.
What is the InChIKey of N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-fluorophenyl)methyl]benzamide?
The InChIKey is NLPQFWACSJJZDL-HDICACEKSA-N. The full InChI is InChI=1S/C22H20ClFN2O3/c23-16-11-9-14(10-12-16)20(27)25(13-15-5-1-4-8-19(15)24)26-21(28)17-6-2-3-7-18(17)22(26)29/h1,4-5,8-12,17-18H,2-3,6-7,13H2/t17-,18+.
What are the key properties of N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-fluorophenyl)methyl]benzamide?
N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-fluorophenyl)methyl]benzamide has a molecular weight of 414.86 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 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]-4-chloro-N-[(2-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 2233137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).