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

C22H21BrFNO — CID 24867947

IUPAC2-benzyl-3-(4-bromo-2-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCC1CC=CC2C1C(=O)N(Cc1ccccc1)C2c1ccc(Br)cc1F
InChIInChI=1S/C22H21BrFNO/c1-14-6-5-9-18-20(14)22(26)25(13-15-7-3-2-4-8-15)21(18)17-11-10-16(23)12-19(17)24/h2-5,7-12,14,18,20-21H,6,13H2,1H3
InChIKeyCIPDVFAPNIGCCR-UHFFFAOYSA-N
MW414.32 g/mol
LogP5.50
Rot. Bonds3

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

2-benzyl-3-(4-bromo-2-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 24867947) 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)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-benzyl-3-(4-bromo-2-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID24867947
Molecular FormulaC22H21BrFNO
Molecular Weight414.32 g/mol
Exact Mass413.08
IUPAC Name2-benzyl-3-(4-bromo-2-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCC1CC=CC2C1C(=O)N(Cc1ccccc1)C2c1ccc(Br)cc1F
InChIInChI=1S/C22H21BrFNO/c1-14-6-5-9-18-20(14)22(26)25(13-15-7-3-2-4-8-15)21(18)17-11-10-16(23)12-19(17)24/h2-5,7-12,14,18,20-21H,6,13H2,1H3
InChIKeyCIPDVFAPNIGCCR-UHFFFAOYSA-N
XLogP5.50
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 ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R,5S)-5-(4-bromophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 44565155
(3R,3aR,7R,7aS)-2-benzyl-3-(2-bromophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16060126
(3R,3aR,7aS)-2-benzyl-3-(2-bromophenyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16060137
(3R,3aR,7aS)-2-benzyl-3-(3-bromophenyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16060138
(3R,3aR,7aS)-2-benzyl-3-(3-methylphenyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16060139
(3R,3aR,7aR)-2-benzyl-3-[2-fluoro-4-[(E)-2-phenylethenyl]phenyl]-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one
CID 16060481
(3R,3aR,7aR)-2-benzyl-3-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one
CID 16060505
(3R,3aR,7aR)-2-benzyl-7a-methyl-3-[4-(trifluoromethyl)phenyl]-3,3a,6,7-tetrahydroisoindol-1-one
CID 16060513
(3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-(4-fluorophenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746288
(3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-[(E)-oct-1-enyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746333
(3R,3aS,7R,7aS)-2-benzyl-3-(4-bromo-2-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746374
(3R,3aS,7R,7aS)-2-benzyl-3-(3-bromo-4-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746376

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(4-bromo-2-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of 2-benzyl-3-(4-bromo-2-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 24867947) is 2-benzyl-3-(4-bromo-2-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for 2-benzyl-3-(4-bromo-2-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for 2-benzyl-3-(4-bromo-2-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is CC1CC=CC2C1C(=O)N(Cc1ccccc1)C2c1ccc(Br)cc1F.
What is the InChIKey of 2-benzyl-3-(4-bromo-2-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is CIPDVFAPNIGCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFNO/c1-14-6-5-9-18-20(14)22(26)25(13-15-7-3-2-4-8-15)21(18)17-11-10-16(23)12-19(17)24/h2-5,7-12,14,18,20-21H,6,13H2,1H3.
What are the key properties of 2-benzyl-3-(4-bromo-2-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
2-benzyl-3-(4-bromo-2-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 414.32 g/mol, XLogP of 5.50, 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)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 24867947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).