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

C30H30FNO3 — CID 24868103

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

2-benzyl-3-[4-(3,4-dimethoxyphenyl)-2-fluorophenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 24868103) has the molecular formula C30H30FNO3 and a molecular weight of 471.57 g/mol. Its IUPAC name is 2-benzyl-3-[4-(3,4-dimethoxyphenyl)-2-fluorophenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-benzyl-3-[4-(3,4-dimethoxyphenyl)-2-fluorophenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
• PubChem CID: 24868103
• Molecular Formula: C30H30FNO3
• Molecular Weight: 471.57 g/mol
• Exact Mass: 471.22
• IUPAC Name: 2-benzyl-3-[4-(3,4-dimethoxyphenyl)-2-fluorophenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
• SMILES: COc1ccc(-c2ccc(C3C4C=CCC(C)C4C(=O)N3Cc3ccccc3)c(F)c2)cc1OC
• InChI: InChI=1S/C30H30FNO3/c1-19-8-7-11-24-28(19)30(33)32(18-20-9-5-4-6-10-20)29(24)23-14-12-21(16-25(23)31)22-13-15-26(34-2)27(17-22)35-3/h4-7,9-17,19,24,28-29H,8,18H2,1-3H3
• InChIKey: SMKIVOGOMKHMBF-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.57
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[4-(3,4-dimethoxyphenyl)-2-fluorophenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?

The IUPAC name of 2-benzyl-3-[4-(3,4-dimethoxyphenyl)-2-fluorophenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 24868103) is 2-benzyl-3-[4-(3,4-dimethoxyphenyl)-2-fluorophenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

What is the SMILES notation for 2-benzyl-3-[4-(3,4-dimethoxyphenyl)-2-fluorophenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?

The canonical SMILES for 2-benzyl-3-[4-(3,4-dimethoxyphenyl)-2-fluorophenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is COc1ccc(-c2ccc(C3C4C=CCC(C)C4C(=O)N3Cc3ccccc3)c(F)c2)cc1OC.

What is the InChIKey of 2-benzyl-3-[4-(3,4-dimethoxyphenyl)-2-fluorophenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?

The InChIKey is SMKIVOGOMKHMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FNO3/c1-19-8-7-11-24-28(19)30(33)32(18-20-9-5-4-6-10-20)29(24)23-14-12-21(16-25(23)31)22-13-15-26(34-2)27(17-22)35-3/h4-7,9-17,19,24,28-29H,8,18H2,1-3H3.

What are the key properties of 2-benzyl-3-[4-(3,4-dimethoxyphenyl)-2-fluorophenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?

2-benzyl-3-[4-(3,4-dimethoxyphenyl)-2-fluorophenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 471.57 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-3-[4-(3,4-dimethoxyphenyl)-2-fluorophenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 24868103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).