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

C22H20Cl2N2O — CID 58952174

IUPAC4-[(3aR,4R,5S,7aS)-4-(4-chlorophenyl)-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chlorobenzonitrile
SMILESC[C@]12CC[C@H](c3ccc(C#N)cc3Cl)[C@@H](c3ccc(Cl)cc3)[C@H]1CNC2=O
InChIInChI=1S/C22H20Cl2N2O/c1-22-9-8-17(16-7-2-13(11-25)10-19(16)24)20(18(22)12-26-21(22)27)14-3-5-15(23)6-4-14/h2-7,10,17-18,20H,8-9,12H2,1H3,(H,26,27)/t17-,18-,20-,22+/m1/s1
InChIKeyKIQDRMJBIVUBEX-DBQGFPOUSA-N
MW399.32 g/mol
LogP5.28
Rot. Bonds2

About 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

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 (PubChem CID 58952174) has the molecular formula C22H20Cl2N2O and a molecular weight of 399.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(3aR,4R,5S,7aS)-4-(4-chlorophenyl)-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chlorobenzonitrile
PubChem CID58952174
Molecular FormulaC22H20Cl2N2O
Molecular Weight399.32 g/mol
Exact Mass398.10
IUPAC Name4-[(3aR,4R,5S,7aS)-4-(4-chlorophenyl)-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chlorobenzonitrile
SMILESC[C@]12CC[C@H](c3ccc(C#N)cc3Cl)[C@@H](c3ccc(Cl)cc3)[C@H]1CNC2=O
InChIInChI=1S/C22H20Cl2N2O/c1-22-9-8-17(16-7-2-13(11-25)10-19(16)24)20(18(22)12-26-21(22)27)14-3-5-15(23)6-4-14/h2-7,10,17-18,20H,8-9,12H2,1H3,(H,26,27)/t17-,18-,20-,22+/m1/s1
InChIKeyKIQDRMJBIVUBEX-DBQGFPOUSA-N
XLogP5.28
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.32
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

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
(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
5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
CID 25005385
4-[4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylbenzonitrile;ethane
CID 143512314
(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
CID 58952097
(3aS,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-[(3,4-difluorophenyl)methyl]-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
CID 58952248
2-methoxyethyl N-[(3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate
CID 71176169
1-[[(3aR,6R,7S,7aS)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methyl]-3-cyclohexylurea
CID 143512145
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
(3R,3aS,4S,5R,7aR)-7a-acetyl-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
CID 58952305
(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-7a-propyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
CID 58952292
(7S)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroisoindole;ethane
CID 143512154

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CC[C@H](c3ccc(C#N)cc3Cl)[C@@H](c3ccc(Cl)cc3)[C@H]1CNC2=O.
What is the InChIKey of 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?
The InChIKey is KIQDRMJBIVUBEX-DBQGFPOUSA-N. The full InChI is InChI=1S/C22H20Cl2N2O/c1-22-9-8-17(16-7-2-13(11-25)10-19(16)24)20(18(22)12-26-21(22)27)14-3-5-15(23)6-4-14/h2-7,10,17-18,20H,8-9,12H2,1H3,(H,26,27)/t17-,18-,20-,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 399.32 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58952174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).