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

C23H24BrNO2 — CID 16746428

IUPAC(3R,3aS,7R,7aS)-2-benzyl-3-(5-bromo-2-methoxyphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCOc1ccc(Br)cc1[C@H]1[C@H]2C=CC[C@@H](C)[C@@H]2C(=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/t15-,18+,21+,22-/m1/s1
InChIKeyXIZWFWLMRNKXER-RWBNYIAVSA-N
MW426.35 g/mol
LogP5.37
Rot. Bonds4

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

(3R,3aS,7R,7aS)-2-benzyl-3-(5-bromo-2-methoxyphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 16746428) has the molecular formula C23H24BrNO2 and a molecular weight of 426.35 g/mol. Its IUPAC name is (3R,3aS,7R,7aS)-2-benzyl-3-(5-bromo-2-methoxyphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R,3aS,7R,7aS)-2-benzyl-3-(5-bromo-2-methoxyphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID16746428
Molecular FormulaC23H24BrNO2
Molecular Weight426.35 g/mol
Exact Mass425.10
IUPAC Name(3R,3aS,7R,7aS)-2-benzyl-3-(5-bromo-2-methoxyphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCOc1ccc(Br)cc1[C@H]1[C@H]2C=CC[C@@H](C)[C@@H]2C(=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/t15-,18+,21+,22-/m1/s1
InChIKeyXIZWFWLMRNKXER-RWBNYIAVSA-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'}

Analyze (3R,3aS,7R,7aS)-2-benzyl-3-(5-bromo-2-methoxyphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7R,7aS)-2-benzyl-3-(5-bromo-2-methoxyphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of (3R,3aS,7R,7aS)-2-benzyl-3-(5-bromo-2-methoxyphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 16746428) is (3R,3aS,7R,7aS)-2-benzyl-3-(5-bromo-2-methoxyphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for (3R,3aS,7R,7aS)-2-benzyl-3-(5-bromo-2-methoxyphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for (3R,3aS,7R,7aS)-2-benzyl-3-(5-bromo-2-methoxyphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is COc1ccc(Br)cc1[C@H]1[C@H]2C=CC[C@@H](C)[C@@H]2C(=O)N1Cc1ccccc1.
What is the InChIKey of (3R,3aS,7R,7aS)-2-benzyl-3-(5-bromo-2-methoxyphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is XIZWFWLMRNKXER-RWBNYIAVSA-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/t15-,18+,21+,22-/m1/s1.
What are the key properties of (3R,3aS,7R,7aS)-2-benzyl-3-(5-bromo-2-methoxyphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
(3R,3aS,7R,7aS)-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 (3R,3aS,7R,7aS)-2-benzyl-3-(5-bromo-2-methoxyphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 16746428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).