(3R,3aR,7R,7aS)-2-benzyl-3-(2-bromophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

C22H22BrNO — CID 16060126

IUPAC(3R,3aR,7R,7aS)-2-benzyl-3-(2-bromophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESC[C@@H]1CC=C[C@@H]2[C@H]1C(=O)N([C@H]2C3=CC=CC=C3Br)CC4=CC=CC=C4
InChIInChI=1S/C22H22BrNO/c1-15-8-7-12-18-20(15)22(25)24(14-16-9-3-2-4-10-16)21(18)17-11-5-6-13-19(17)23/h2-7,9-13,15,18,20-21H,8,14H2,1H3/t15-,18-,20+,21+/m1/s1
InChIKeyQZVQTDJGXHZQSL-NXXWWENFSA-N
MW396.30 g/mol
LogP4.90
Rot. Bonds3

About (3R,3aR,7R,7aS)-2-benzyl-3-(2-bromophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

(3R,3aR,7R,7aS)-2-benzyl-3-(2-bromophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 16060126) has the molecular formula C22H22BrNO and a molecular weight of 396.30 g/mol. Its IUPAC name is (3R,3aR,7R,7aS)-2-benzyl-3-(2-bromophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R,3aR,7R,7aS)-2-benzyl-3-(2-bromophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID16060126
Molecular FormulaC22H22BrNO
Molecular Weight396.30 g/mol
Exact Mass395.09
IUPAC Name(3R,3aR,7R,7aS)-2-benzyl-3-(2-bromophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESC[C@@H]1CC=C[C@@H]2[C@H]1C(=O)N([C@H]2C3=CC=CC=C3Br)CC4=CC=CC=C4
InChIInChI=1S/C22H22BrNO/c1-15-8-7-12-18-20(15)22(25)24(14-16-9-3-2-4-10-16)21(18)17-11-5-6-13-19(17)23/h2-7,9-13,15,18,20-21H,8,14H2,1H3/t15-,18-,20+,21+/m1/s1
InChIKeyQZVQTDJGXHZQSL-NXXWWENFSA-N
XLogP4.90
TPSA20.30 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity512

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 54.90
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 (3R,3aR,7R,7aS)-2-benzyl-3-(2-bromophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of (3R,3aR,7R,7aS)-2-benzyl-3-(2-bromophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 16060126) is (3R,3aR,7R,7aS)-2-benzyl-3-(2-bromophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for (3R,3aR,7R,7aS)-2-benzyl-3-(2-bromophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for (3R,3aR,7R,7aS)-2-benzyl-3-(2-bromophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is C[C@@H]1CC=C[C@@H]2[C@H]1C(=O)N([C@H]2C3=CC=CC=C3Br)CC4=CC=CC=C4.
What is the InChIKey of (3R,3aR,7R,7aS)-2-benzyl-3-(2-bromophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is QZVQTDJGXHZQSL-NXXWWENFSA-N. The full InChI is InChI=1S/C22H22BrNO/c1-15-8-7-12-18-20(15)22(25)24(14-16-9-3-2-4-10-16)21(18)17-11-5-6-13-19(17)23/h2-7,9-13,15,18,20-21H,8,14H2,1H3/t15-,18-,20+,21+/m1/s1.
What are the key properties of (3R,3aR,7R,7aS)-2-benzyl-3-(2-bromophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
(3R,3aR,7R,7aS)-2-benzyl-3-(2-bromophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 396.30 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,7R,7aS)-2-benzyl-3-(2-bromophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 16060126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).