2-benzyl-3-(4-bromo-2-fluorophenyl)-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one

C22H21BrFNO — CID 24868002

IUPAC2-benzyl-3-(4-bromo-2-fluorophenyl)-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one
SMILESCC12CCC=CC1C(c1ccc(Br)cc1F)N(Cc1ccccc1)C2=O
InChIInChI=1S/C22H21BrFNO/c1-22-12-6-5-9-18(22)20(17-11-10-16(23)13-19(17)24)25(21(22)26)14-15-7-3-2-4-8-15/h2-5,7-11,13,18,20H,6,12,14H2,1H3
InChIKeyVLYJICXLKPVNJX-UHFFFAOYSA-N
MW414.32 g/mol
LogP5.64
Rot. Bonds3

About 2-benzyl-3-(4-bromo-2-fluorophenyl)-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one

2-benzyl-3-(4-bromo-2-fluorophenyl)-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one (PubChem CID 24868002) has the molecular formula C22H21BrFNO and a molecular weight of 414.32 g/mol. Its IUPAC name is 2-benzyl-3-(4-bromo-2-fluorophenyl)-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one.

Molecular Properties

Compound Name2-benzyl-3-(4-bromo-2-fluorophenyl)-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one
PubChem CID24868002
Molecular FormulaC22H21BrFNO
Molecular Weight414.32 g/mol
Exact Mass413.08
IUPAC Name2-benzyl-3-(4-bromo-2-fluorophenyl)-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one
SMILESCC12CCC=CC1C(c1ccc(Br)cc1F)N(Cc1ccccc1)C2=O
InChIInChI=1S/C22H21BrFNO/c1-22-12-6-5-9-18(22)20(17-11-10-16(23)13-19(17)24)25(21(22)26)14-15-7-3-2-4-8-15/h2-5,7-11,13,18,20H,6,12,14H2,1H3
InChIKeyVLYJICXLKPVNJX-UHFFFAOYSA-N
XLogP5.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.32
LogP ≤ 55.64
H-Bond Donors ≤ 50
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 2-benzyl-3-(4-bromo-2-fluorophenyl)-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one?
The IUPAC name of 2-benzyl-3-(4-bromo-2-fluorophenyl)-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one (CID 24868002) is 2-benzyl-3-(4-bromo-2-fluorophenyl)-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one.
What is the SMILES notation for 2-benzyl-3-(4-bromo-2-fluorophenyl)-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one?
The canonical SMILES for 2-benzyl-3-(4-bromo-2-fluorophenyl)-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one is CC12CCC=CC1C(c1ccc(Br)cc1F)N(Cc1ccccc1)C2=O.
What is the InChIKey of 2-benzyl-3-(4-bromo-2-fluorophenyl)-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one?
The InChIKey is VLYJICXLKPVNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFNO/c1-22-12-6-5-9-18(22)20(17-11-10-16(23)13-19(17)24)25(21(22)26)14-15-7-3-2-4-8-15/h2-5,7-11,13,18,20H,6,12,14H2,1H3.
What are the key properties of 2-benzyl-3-(4-bromo-2-fluorophenyl)-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one?
2-benzyl-3-(4-bromo-2-fluorophenyl)-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one has a molecular weight of 414.32 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(4-bromo-2-fluorophenyl)-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one is sourced from PubChem (CID 24868002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).