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

C22H21BrFNO — CID 16746376

IUPAC(3R,3aS,7R,7aS)-2-benzyl-3-(3-bromo-4-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(F)c(Br)c1
InChIInChI=1S/C22H21BrFNO/c1-14-6-5-9-17-20(14)22(26)25(13-15-7-3-2-4-8-15)21(17)16-10-11-19(24)18(23)12-16/h2-5,7-12,14,17,20-21H,6,13H2,1H3/t14-,17+,20+,21+/m1/s1
InChIKeyZESNJJBGEWLRGV-KAKWUFLPSA-N
MW414.32 g/mol
LogP5.50
Rot. Bonds3

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

(3R,3aS,7R,7aS)-2-benzyl-3-(3-bromo-4-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 16746376) has the molecular formula C22H21BrFNO and a molecular weight of 414.32 g/mol. Its IUPAC name is (3R,3aS,7R,7aS)-2-benzyl-3-(3-bromo-4-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R,3aS,7R,7aS)-2-benzyl-3-(3-bromo-4-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID16746376
Molecular FormulaC22H21BrFNO
Molecular Weight414.32 g/mol
Exact Mass413.08
IUPAC Name(3R,3aS,7R,7aS)-2-benzyl-3-(3-bromo-4-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(F)c(Br)c1
InChIInChI=1S/C22H21BrFNO/c1-14-6-5-9-17-20(14)22(26)25(13-15-7-3-2-4-8-15)21(17)16-10-11-19(24)18(23)12-16/h2-5,7-12,14,17,20-21H,6,13H2,1H3/t14-,17+,20+,21+/m1/s1
InChIKeyZESNJJBGEWLRGV-KAKWUFLPSA-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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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7R,7aS)-2-benzyl-3-(3-bromo-4-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of (3R,3aS,7R,7aS)-2-benzyl-3-(3-bromo-4-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 16746376) is (3R,3aS,7R,7aS)-2-benzyl-3-(3-bromo-4-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for (3R,3aS,7R,7aS)-2-benzyl-3-(3-bromo-4-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for (3R,3aS,7R,7aS)-2-benzyl-3-(3-bromo-4-fluorophenyl)-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(Cc1ccccc1)[C@H]2c1ccc(F)c(Br)c1.
What is the InChIKey of (3R,3aS,7R,7aS)-2-benzyl-3-(3-bromo-4-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is ZESNJJBGEWLRGV-KAKWUFLPSA-N. The full InChI is InChI=1S/C22H21BrFNO/c1-14-6-5-9-17-20(14)22(26)25(13-15-7-3-2-4-8-15)21(17)16-10-11-19(24)18(23)12-16/h2-5,7-12,14,17,20-21H,6,13H2,1H3/t14-,17+,20+,21+/m1/s1.
What are the key properties of (3R,3aS,7R,7aS)-2-benzyl-3-(3-bromo-4-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
(3R,3aS,7R,7aS)-2-benzyl-3-(3-bromo-4-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 (3R,3aS,7R,7aS)-2-benzyl-3-(3-bromo-4-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 16746376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).