3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-fluoro-4-pyrazol-1-ylphenyl)propanamide

C20H21FN4O3 — CID 55820751

About 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-fluoro-4-pyrazol-1-ylphenyl)propanamide

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-fluoro-4-pyrazol-1-ylphenyl)propanamide (PubChem CID 55820751) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-fluoro-4-pyrazol-1-ylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-fluoro-4-pyrazol-1-ylphenyl)propanamide
• PubChem CID: 55820751
• Molecular Formula: C20H21FN4O3
• Molecular Weight: 384.41 g/mol
• Exact Mass: 384.16
• IUPAC Name: 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-fluoro-4-pyrazol-1-ylphenyl)propanamide
• SMILES: O=C(CCN1C(=O)C2CCCCC2C1=O)Nc1ccc(-n2cccn2)c(F)c1
• InChI: InChI=1S/C20H21FN4O3/c21-16-12-13(6-7-17(16)25-10-3-9-22-25)23-18(26)8-11-24-19(27)14-4-1-2-5-15(14)20(24)28/h3,6-7,9-10,12,14-15H,1-2,4-5,8,11H2,(H,23,26)
• InChIKey: MDVLPEJXLKYZRM-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.41
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-fluoro-4-pyrazol-1-ylphenyl)propanamide?

The IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-fluoro-4-pyrazol-1-ylphenyl)propanamide (CID 55820751) is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-fluoro-4-pyrazol-1-ylphenyl)propanamide.

What is the SMILES notation for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-fluoro-4-pyrazol-1-ylphenyl)propanamide?

The canonical SMILES for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-fluoro-4-pyrazol-1-ylphenyl)propanamide is O=C(CCN1C(=O)C2CCCCC2C1=O)Nc1ccc(-n2cccn2)c(F)c1.

What is the InChIKey of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-fluoro-4-pyrazol-1-ylphenyl)propanamide?

The InChIKey is MDVLPEJXLKYZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3/c21-16-12-13(6-7-17(16)25-10-3-9-22-25)23-18(26)8-11-24-19(27)14-4-1-2-5-15(14)20(24)28/h3,6-7,9-10,12,14-15H,1-2,4-5,8,11H2,(H,23,26).

What are the key properties of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-fluoro-4-pyrazol-1-ylphenyl)propanamide?

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-fluoro-4-pyrazol-1-ylphenyl)propanamide has a molecular weight of 384.41 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-fluoro-4-pyrazol-1-ylphenyl)propanamide is sourced from PubChem (CID 55820751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).