(3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-(2-fluoro-5-methylphenyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

C24H26FNO — CID 16746354

About (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-(2-fluoro-5-methylphenyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

(3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-(2-fluoro-5-methylphenyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 16746354) has the molecular formula C24H26FNO and a molecular weight of 363.48 g/mol. Its IUPAC name is (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-(2-fluoro-5-methylphenyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

• Compound Name: (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-(2-fluoro-5-methylphenyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
• PubChem CID: 16746354
• Molecular Formula: C24H26FNO
• Molecular Weight: 363.48 g/mol
• Exact Mass: 363.20
• IUPAC Name: (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-(2-fluoro-5-methylphenyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
• SMILES: CC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1cc(C)ccc1F
• InChI: InChI=1S/C24H26FNO/c1-3-18-10-7-11-19-22(18)24(27)26(15-17-8-5-4-6-9-17)23(19)20-14-16(2)12-13-21(20)25/h4-9,11-14,18-19,22-23H,3,10,15H2,1-2H3/t18-,19+,22+,23-/m1/s1
• InChIKey: CCRXMTHZKHHYRR-CQIJRDABSA-N
• XLogP: 5.44
• TPSA: 20.31 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	363.48
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-(2-fluoro-5-methylphenyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?

The IUPAC name of (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-(2-fluoro-5-methylphenyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 16746354) is (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-(2-fluoro-5-methylphenyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

What is the SMILES notation for (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-(2-fluoro-5-methylphenyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?

The canonical SMILES for (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-(2-fluoro-5-methylphenyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is CC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1cc(C)ccc1F.

What is the InChIKey of (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-(2-fluoro-5-methylphenyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?

The InChIKey is CCRXMTHZKHHYRR-CQIJRDABSA-N. The full InChI is InChI=1S/C24H26FNO/c1-3-18-10-7-11-19-22(18)24(27)26(15-17-8-5-4-6-9-17)23(19)20-14-16(2)12-13-21(20)25/h4-9,11-14,18-19,22-23H,3,10,15H2,1-2H3/t18-,19+,22+,23-/m1/s1.

What are the key properties of (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-(2-fluoro-5-methylphenyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?

(3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-(2-fluoro-5-methylphenyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 363.48 g/mol, XLogP of 5.44, 4 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-7-ethyl-3-(2-fluoro-5-methylphenyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 16746354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).