4-[(3aS,4S,5R,7aR)-4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorobenzonitrile

C21H18Cl2N2O — CID 58952163

IUPAC4-[(3aS,4S,5R,7aR)-4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorobenzonitrile
SMILESN#Cc1ccc([C@@H]2CC[C@H]3C(=O)NC[C@H]3[C@H]2c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C21H18Cl2N2O/c22-14-4-2-13(3-5-14)20-16(7-8-17-18(20)11-25-21(17)26)15-6-1-12(10-24)9-19(15)23/h1-6,9,16-18,20H,7-8,11H2,(H,25,26)/t16-,17+,18+,20-/m0/s1
InChIKeyBEIYVMIUDCMMJJ-XFKSJGNHSA-N
MW385.29 g/mol
LogP4.89
Rot. Bonds2

About 4-[(3aS,4S,5R,7aR)-4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorobenzonitrile

4-[(3aS,4S,5R,7aR)-4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorobenzonitrile (PubChem CID 58952163) has the molecular formula C21H18Cl2N2O and a molecular weight of 385.29 g/mol. Its IUPAC name is 4-[(3aS,4S,5R,7aR)-4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(3aS,4S,5R,7aR)-4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorobenzonitrile
PubChem CID58952163
Molecular FormulaC21H18Cl2N2O
Molecular Weight385.29 g/mol
Exact Mass384.08
IUPAC Name4-[(3aS,4S,5R,7aR)-4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorobenzonitrile
SMILESN#Cc1ccc([C@@H]2CC[C@H]3C(=O)NC[C@H]3[C@H]2c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C21H18Cl2N2O/c22-14-4-2-13(3-5-14)20-16(7-8-17-18(20)11-25-21(17)26)15-6-1-12(10-24)9-19(15)23/h1-6,9,16-18,20H,7-8,11H2,(H,25,26)/t16-,17+,18+,20-/m0/s1
InChIKeyBEIYVMIUDCMMJJ-XFKSJGNHSA-N
XLogP4.89
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(3aS,4S,5R,7aR)-4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorobenzonitrile with MolForge

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Related Compounds

4-[4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylbenzonitrile;ethane
CID 143512314
4-[(3aS,4S,5R,7aR)-5-[4-chloro-2-(iodomethyl)phenyl]-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]benzonitrile
CID 89343960
4-[(3aR,4R,5S,7aS)-4-(4-chlorophenyl)-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chlorobenzonitrile
CID 58952174
(7S)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroisoindole;ethane
CID 143512154
(3aR,4S,5R,7aS)-7a-amino-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
CID 58952291
3-chloro-4-pyrrolidin-3-ylbenzonitrile
CID 84779303
3-chloro-4-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]benzonitrile
CID 103195680
(3aS,4S,5S,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one
CID 58952389
4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-amine
CID 25004364
(3aR,4R,5S,7aS)-5-(4-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one
CID 143512400
4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 71176141
5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
CID 25005385

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4S,5R,7aR)-4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorobenzonitrile?
The IUPAC name of 4-[(3aS,4S,5R,7aR)-4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorobenzonitrile (CID 58952163) is 4-[(3aS,4S,5R,7aR)-4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[(3aS,4S,5R,7aR)-4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[(3aS,4S,5R,7aR)-4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorobenzonitrile is N#Cc1ccc([C@@H]2CC[C@H]3C(=O)NC[C@H]3[C@H]2c2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 4-[(3aS,4S,5R,7aR)-4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorobenzonitrile?
The InChIKey is BEIYVMIUDCMMJJ-XFKSJGNHSA-N. The full InChI is InChI=1S/C21H18Cl2N2O/c22-14-4-2-13(3-5-14)20-16(7-8-17-18(20)11-25-21(17)26)15-6-1-12(10-24)9-19(15)23/h1-6,9,16-18,20H,7-8,11H2,(H,25,26)/t16-,17+,18+,20-/m0/s1.
What are the key properties of 4-[(3aS,4S,5R,7aR)-4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorobenzonitrile?
4-[(3aS,4S,5R,7aR)-4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorobenzonitrile has a molecular weight of 385.29 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4S,5R,7aR)-4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorobenzonitrile is sourced from PubChem (CID 58952163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).