(3R,3aS,4S,5R,7aR)-5-(2-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-7a-ethyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one

C23H24Cl2FNO — CID 58952479

IUPAC(3R,3aS,4S,5R,7aR)-5-(2-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-7a-ethyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
SMILESCC[C@@]12CC[C@@H](c3ccc(F)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]1[C@@H](C)NC2=O
InChIInChI=1S/C23H24Cl2FNO/c1-3-23-11-10-18(17-9-8-16(26)12-19(17)25)20(14-4-6-15(24)7-5-14)21(23)13(2)27-22(23)28/h4-9,12-13,18,20-21H,3,10-11H2,1-2H3,(H,27,28)/t13-,18+,20+,21+,23-/m1/s1
InChIKeyOZDMVSVIFKIZBO-LNAXAKQZSA-N
MW420.36 g/mol
LogP6.32
Rot. Bonds3

About (3R,3aS,4S,5R,7aR)-5-(2-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-7a-ethyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one

(3R,3aS,4S,5R,7aR)-5-(2-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-7a-ethyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one (PubChem CID 58952479) has the molecular formula C23H24Cl2FNO and a molecular weight of 420.36 g/mol. Its IUPAC name is (3R,3aS,4S,5R,7aR)-5-(2-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-7a-ethyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one.

Molecular Properties

Compound Name(3R,3aS,4S,5R,7aR)-5-(2-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-7a-ethyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
PubChem CID58952479
Molecular FormulaC23H24Cl2FNO
Molecular Weight420.36 g/mol
Exact Mass419.12
IUPAC Name(3R,3aS,4S,5R,7aR)-5-(2-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-7a-ethyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
SMILESCC[C@@]12CC[C@@H](c3ccc(F)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]1[C@@H](C)NC2=O
InChIInChI=1S/C23H24Cl2FNO/c1-3-23-11-10-18(17-9-8-16(26)12-19(17)25)20(14-4-6-15(24)7-5-14)21(23)13(2)27-22(23)28/h4-9,12-13,18,20-21H,3,10-11H2,1-2H3,(H,27,28)/t13-,18+,20+,21+,23-/m1/s1
InChIKeyOZDMVSVIFKIZBO-LNAXAKQZSA-N
XLogP6.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.36
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3R,3aS,4S,5R,7aR)-5-(2-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-7a-ethyl-3-methyl-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 (3R,3aS,4S,5R,7aR)-5-(2-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-7a-ethyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?
The IUPAC name of (3R,3aS,4S,5R,7aR)-5-(2-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-7a-ethyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one (CID 58952479) is (3R,3aS,4S,5R,7aR)-5-(2-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-7a-ethyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one.
What is the SMILES notation for (3R,3aS,4S,5R,7aR)-5-(2-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-7a-ethyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?
The canonical SMILES for (3R,3aS,4S,5R,7aR)-5-(2-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-7a-ethyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one is CC[C@@]12CC[C@@H](c3ccc(F)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]1[C@@H](C)NC2=O.
What is the InChIKey of (3R,3aS,4S,5R,7aR)-5-(2-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-7a-ethyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?
The InChIKey is OZDMVSVIFKIZBO-LNAXAKQZSA-N. The full InChI is InChI=1S/C23H24Cl2FNO/c1-3-23-11-10-18(17-9-8-16(26)12-19(17)25)20(14-4-6-15(24)7-5-14)21(23)13(2)27-22(23)28/h4-9,12-13,18,20-21H,3,10-11H2,1-2H3,(H,27,28)/t13-,18+,20+,21+,23-/m1/s1.
What are the key properties of (3R,3aS,4S,5R,7aR)-5-(2-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-7a-ethyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?
(3R,3aS,4S,5R,7aR)-5-(2-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-7a-ethyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one has a molecular weight of 420.36 g/mol, XLogP of 6.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,5R,7aR)-5-(2-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-7a-ethyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one is sourced from PubChem (CID 58952479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).