(3aS,7aS)-7a-[(3,4-dichlorophenyl)methyl]-1,2,3,3a,4,5,6,7-octahydroisoindole

C15H19Cl2N — CID 53392852

IUPAC(3aS,7aS)-7a-[(3,4-dichlorophenyl)methyl]-1,2,3,3a,4,5,6,7-octahydroisoindole
SMILESClc1ccc(C[C@@]23CCCC[C@@H]2CNC3)cc1Cl
InChIInChI=1S/C15H19Cl2N/c16-13-5-4-11(7-14(13)17)8-15-6-2-1-3-12(15)9-18-10-15/h4-5,7,12,18H,1-3,6,8-10H2/t12-,15-/m1/s1
InChIKeyMEAWOAPXKTVYPU-IUODEOHRSA-N
MW284.23 g/mol
LogP4.32
Rot. Bonds2

About (3aS,7aS)-7a-[(3,4-dichlorophenyl)methyl]-1,2,3,3a,4,5,6,7-octahydroisoindole

(3aS,7aS)-7a-[(3,4-dichlorophenyl)methyl]-1,2,3,3a,4,5,6,7-octahydroisoindole (PubChem CID 53392852) has the molecular formula C15H19Cl2N and a molecular weight of 284.23 g/mol. Its IUPAC name is (3aS,7aS)-7a-[(3,4-dichlorophenyl)methyl]-1,2,3,3a,4,5,6,7-octahydroisoindole.

Molecular Properties

Compound Name(3aS,7aS)-7a-[(3,4-dichlorophenyl)methyl]-1,2,3,3a,4,5,6,7-octahydroisoindole
PubChem CID53392852
Molecular FormulaC15H19Cl2N
Molecular Weight284.23 g/mol
Exact Mass283.09
IUPAC Name(3aS,7aS)-7a-[(3,4-dichlorophenyl)methyl]-1,2,3,3a,4,5,6,7-octahydroisoindole
SMILESClc1ccc(C[C@@]23CCCC[C@@H]2CNC3)cc1Cl
InChIInChI=1S/C15H19Cl2N/c16-13-5-4-11(7-14(13)17)8-15-6-2-1-3-12(15)9-18-10-15/h4-5,7,12,18H,1-3,6,8-10H2/t12-,15-/m1/s1
InChIKeyMEAWOAPXKTVYPU-IUODEOHRSA-N
XLogP4.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-7a-[(3,4-dichlorophenyl)methyl]-1,2,3,3a,4,5,6,7-octahydroisoindole?
The IUPAC name of (3aS,7aS)-7a-[(3,4-dichlorophenyl)methyl]-1,2,3,3a,4,5,6,7-octahydroisoindole (CID 53392852) is (3aS,7aS)-7a-[(3,4-dichlorophenyl)methyl]-1,2,3,3a,4,5,6,7-octahydroisoindole.
What is the SMILES notation for (3aS,7aS)-7a-[(3,4-dichlorophenyl)methyl]-1,2,3,3a,4,5,6,7-octahydroisoindole?
The canonical SMILES for (3aS,7aS)-7a-[(3,4-dichlorophenyl)methyl]-1,2,3,3a,4,5,6,7-octahydroisoindole is Clc1ccc(C[C@@]23CCCC[C@@H]2CNC3)cc1Cl.
What is the InChIKey of (3aS,7aS)-7a-[(3,4-dichlorophenyl)methyl]-1,2,3,3a,4,5,6,7-octahydroisoindole?
The InChIKey is MEAWOAPXKTVYPU-IUODEOHRSA-N. The full InChI is InChI=1S/C15H19Cl2N/c16-13-5-4-11(7-14(13)17)8-15-6-2-1-3-12(15)9-18-10-15/h4-5,7,12,18H,1-3,6,8-10H2/t12-,15-/m1/s1.
What are the key properties of (3aS,7aS)-7a-[(3,4-dichlorophenyl)methyl]-1,2,3,3a,4,5,6,7-octahydroisoindole?
(3aS,7aS)-7a-[(3,4-dichlorophenyl)methyl]-1,2,3,3a,4,5,6,7-octahydroisoindole has a molecular weight of 284.23 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-7a-[(3,4-dichlorophenyl)methyl]-1,2,3,3a,4,5,6,7-octahydroisoindole is sourced from PubChem (CID 53392852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).