4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)butanamide

C18H19FN2O3 — CID 6463330

IUPAC4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)butanamide
SMILESO=C(CCCN1C(=O)C2CC=CCC2C1=O)Nc1ccccc1F
InChIInChI=1S/C18H19FN2O3/c19-14-8-3-4-9-15(14)20-16(22)10-5-11-21-17(23)12-6-1-2-7-13(12)18(21)24/h1-4,8-9,12-13H,5-7,10-11H2,(H,20,22)
InChIKeyVQZJXSPDZIEORC-UHFFFAOYSA-N
MW330.36 g/mol
LogP2.50
Rot. Bonds5

About 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)butanamide

4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)butanamide (PubChem CID 6463330) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)butanamide.

Molecular Properties

Compound Name4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)butanamide
PubChem CID6463330
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)butanamide
SMILESO=C(CCCN1C(=O)C2CC=CCC2C1=O)Nc1ccccc1F
InChIInChI=1S/C18H19FN2O3/c19-14-8-3-4-9-15(14)20-16(22)10-5-11-21-17(23)12-6-1-2-7-13(12)18(21)24/h1-4,8-9,12-13H,5-7,10-11H2,(H,20,22)
InChIKeyVQZJXSPDZIEORC-UHFFFAOYSA-N
XLogP2.50
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)butanamide?
The IUPAC name of 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)butanamide (CID 6463330) is 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)butanamide.
What is the SMILES notation for 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)butanamide?
The canonical SMILES for 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)butanamide is O=C(CCCN1C(=O)C2CC=CCC2C1=O)Nc1ccccc1F.
What is the InChIKey of 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)butanamide?
The InChIKey is VQZJXSPDZIEORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3/c19-14-8-3-4-9-15(14)20-16(22)10-5-11-21-17(23)12-6-1-2-7-13(12)18(21)24/h1-4,8-9,12-13H,5-7,10-11H2,(H,20,22).
What are the key properties of 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)butanamide?
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)butanamide has a molecular weight of 330.36 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)butanamide is sourced from PubChem (CID 6463330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).