2-benzyl-3-(5-bromo-2-methoxyphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

C23H24BrNO2 — CID 24868059

IUPAC2-benzyl-3-(5-bromo-2-methoxyphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCOc1ccc(Br)cc1C1C2C=CCC(C)C2C(=O)N1Cc1ccccc1
InChIInChI=1S/C23H24BrNO2/c1-15-7-6-10-18-21(15)23(26)25(14-16-8-4-3-5-9-16)22(18)19-13-17(24)11-12-20(19)27-2/h3-6,8-13,15,18,21-22H,7,14H2,1-2H3
InChIKeyXIZWFWLMRNKXER-UHFFFAOYSA-N
MW426.35 g/mol
LogP5.37
Rot. Bonds4

About 2-benzyl-3-(5-bromo-2-methoxyphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

2-benzyl-3-(5-bromo-2-methoxyphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 24868059) has the molecular formula C23H24BrNO2 and a molecular weight of 426.35 g/mol. Its IUPAC name is 2-benzyl-3-(5-bromo-2-methoxyphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-benzyl-3-(5-bromo-2-methoxyphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID24868059
Molecular FormulaC23H24BrNO2
Molecular Weight426.35 g/mol
Exact Mass425.10
IUPAC Name2-benzyl-3-(5-bromo-2-methoxyphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCOc1ccc(Br)cc1C1C2C=CCC(C)C2C(=O)N1Cc1ccccc1
InChIInChI=1S/C23H24BrNO2/c1-15-7-6-10-18-21(15)23(26)25(14-16-8-4-3-5-9-16)22(18)19-13-17(24)11-12-20(19)27-2/h3-6,8-13,15,18,21-22H,7,14H2,1-2H3
InChIKeyXIZWFWLMRNKXER-UHFFFAOYSA-N
XLogP5.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.35
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-benzyl-3-(5-bromo-2-methoxyphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of 2-benzyl-3-(5-bromo-2-methoxyphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 24868059) is 2-benzyl-3-(5-bromo-2-methoxyphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for 2-benzyl-3-(5-bromo-2-methoxyphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for 2-benzyl-3-(5-bromo-2-methoxyphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is COc1ccc(Br)cc1C1C2C=CCC(C)C2C(=O)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-(5-bromo-2-methoxyphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is XIZWFWLMRNKXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrNO2/c1-15-7-6-10-18-21(15)23(26)25(14-16-8-4-3-5-9-16)22(18)19-13-17(24)11-12-20(19)27-2/h3-6,8-13,15,18,21-22H,7,14H2,1-2H3.
What are the key properties of 2-benzyl-3-(5-bromo-2-methoxyphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
2-benzyl-3-(5-bromo-2-methoxyphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 426.35 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(5-bromo-2-methoxyphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 24868059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).