(3aS,4S,5S,7aS)-4,5-bis(4-chlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one

C21H19Cl2NO — CID 58952312

IUPAC(3aS,4S,5S,7aS)-4,5-bis(4-chlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one
SMILESCC1=C[C@@H]2C(=O)NC[C@H]2[C@@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H19Cl2NO/c1-12-10-17-18(11-24-21(17)25)20(14-4-8-16(23)9-5-14)19(12)13-2-6-15(22)7-3-13/h2-10,17-20H,11H2,1H3,(H,24,25)/t17-,18+,19-,20+/m0/s1
InChIKeyNVTGTDOQQCNVSY-ZGXWSNOMSA-N
MW372.30 g/mol
LogP5.18
Rot. Bonds2

About (3aS,4S,5S,7aS)-4,5-bis(4-chlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one

(3aS,4S,5S,7aS)-4,5-bis(4-chlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one (PubChem CID 58952312) has the molecular formula C21H19Cl2NO and a molecular weight of 372.30 g/mol. Its IUPAC name is (3aS,4S,5S,7aS)-4,5-bis(4-chlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one.

Molecular Properties

Compound Name(3aS,4S,5S,7aS)-4,5-bis(4-chlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one
PubChem CID58952312
Molecular FormulaC21H19Cl2NO
Molecular Weight372.30 g/mol
Exact Mass371.08
IUPAC Name(3aS,4S,5S,7aS)-4,5-bis(4-chlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one
SMILESCC1=C[C@@H]2C(=O)NC[C@H]2[C@@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H19Cl2NO/c1-12-10-17-18(11-24-21(17)25)20(14-4-8-16(23)9-5-14)19(12)13-2-6-15(22)7-3-13/h2-10,17-20H,11H2,1H3,(H,24,25)/t17-,18+,19-,20+/m0/s1
InChIKeyNVTGTDOQQCNVSY-ZGXWSNOMSA-N
XLogP5.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.30
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5S,7aS)-4,5-bis(4-chlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one?
The IUPAC name of (3aS,4S,5S,7aS)-4,5-bis(4-chlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one (CID 58952312) is (3aS,4S,5S,7aS)-4,5-bis(4-chlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one.
What is the SMILES notation for (3aS,4S,5S,7aS)-4,5-bis(4-chlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one?
The canonical SMILES for (3aS,4S,5S,7aS)-4,5-bis(4-chlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one is CC1=C[C@@H]2C(=O)NC[C@H]2[C@@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3aS,4S,5S,7aS)-4,5-bis(4-chlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one?
The InChIKey is NVTGTDOQQCNVSY-ZGXWSNOMSA-N. The full InChI is InChI=1S/C21H19Cl2NO/c1-12-10-17-18(11-24-21(17)25)20(14-4-8-16(23)9-5-14)19(12)13-2-6-15(22)7-3-13/h2-10,17-20H,11H2,1H3,(H,24,25)/t17-,18+,19-,20+/m0/s1.
What are the key properties of (3aS,4S,5S,7aS)-4,5-bis(4-chlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one?
(3aS,4S,5S,7aS)-4,5-bis(4-chlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one has a molecular weight of 372.30 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5S,7aS)-4,5-bis(4-chlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one is sourced from PubChem (CID 58952312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).