(3aR,4S,5R,7aS)-7a-amino-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one

C20H19Cl3N2O — CID 58952291

IUPAC(3aR,4S,5R,7aS)-7a-amino-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
SMILESN[C@@]12CC[C@@H](c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]1CNC2=O
InChIInChI=1S/C20H19Cl3N2O/c21-12-3-1-11(2-4-12)18-15(14-6-5-13(22)9-17(14)23)7-8-20(24)16(18)10-25-19(20)26/h1-6,9,15-16,18H,7-8,10,24H2,(H,25,26)/t15-,16-,18-,20-/m0/s1
InChIKeyAMBIFSNSHKCTRV-DUPRYPCISA-N
MW409.74 g/mol
LogP4.75
Rot. Bonds2

About (3aR,4S,5R,7aS)-7a-amino-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one

(3aR,4S,5R,7aS)-7a-amino-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one (PubChem CID 58952291) has the molecular formula C20H19Cl3N2O and a molecular weight of 409.74 g/mol. Its IUPAC name is (3aR,4S,5R,7aS)-7a-amino-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one.

Molecular Properties

Compound Name(3aR,4S,5R,7aS)-7a-amino-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
PubChem CID58952291
Molecular FormulaC20H19Cl3N2O
Molecular Weight409.74 g/mol
Exact Mass408.06
IUPAC Name(3aR,4S,5R,7aS)-7a-amino-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
SMILESN[C@@]12CC[C@@H](c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]1CNC2=O
InChIInChI=1S/C20H19Cl3N2O/c21-12-3-1-11(2-4-12)18-15(14-6-5-13(22)9-17(14)23)7-8-20(24)16(18)10-25-19(20)26/h1-6,9,15-16,18H,7-8,10,24H2,(H,25,26)/t15-,16-,18-,20-/m0/s1
InChIKeyAMBIFSNSHKCTRV-DUPRYPCISA-N
XLogP4.75
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.74
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3aR,4S,5R,7aS)-7a-amino-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5R,7aS)-7a-amino-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?
The IUPAC name of (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) is (3aR,4S,5R,7aS)-7a-amino-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one.
What is the SMILES notation for (3aR,4S,5R,7aS)-7a-amino-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?
The canonical SMILES for (3aR,4S,5R,7aS)-7a-amino-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one is N[C@@]12CC[C@@H](c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]1CNC2=O.
What is the InChIKey of (3aR,4S,5R,7aS)-7a-amino-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?
The InChIKey is AMBIFSNSHKCTRV-DUPRYPCISA-N. The full InChI is InChI=1S/C20H19Cl3N2O/c21-12-3-1-11(2-4-12)18-15(14-6-5-13(22)9-17(14)23)7-8-20(24)16(18)10-25-19(20)26/h1-6,9,15-16,18H,7-8,10,24H2,(H,25,26)/t15-,16-,18-,20-/m0/s1.
What are the key properties of (3aR,4S,5R,7aS)-7a-amino-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?
(3aR,4S,5R,7aS)-7a-amino-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one has a molecular weight of 409.74 g/mol, XLogP of 4.75, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,7aS)-7a-amino-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one is sourced from PubChem (CID 58952291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).