(E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide

C₂₅H₃₀FN₃O₃ — CID 172614171

About (E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide

(E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide (PubChem CID 172614171) has the molecular formula C₂₅H₃₀FN₃O₃ and a molecular weight of 439.53 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide
• PubChem CID: 172614171
• Molecular Formula: C₂₅H₃₀FN₃O₃
• Molecular Weight: 439.53 g/mol
• Exact Mass: 439.23
• IUPAC Name: (E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide
• SMILES: CC(C)c1cc(C(=O)N2Cc3cccc(N(C)C(=O)/C=C/CN(C)C)c3C2)c(O)cc1F
• InChI: InChI=1S/C25H30FN3O3/c1-16(2)18-12-19(23(30)13-21(18)26)25(32)29-14-17-8-6-9-22(20(17)15-29)28(5)24(31)10-7-11-27(3)4/h6-10,12-13,16,30H,11,14-15H2,1-5H3/b10-7+
• InChIKey: JEAAJNYBVYHXPW-JXMROGBWSA-N
• XLogP: 3.89
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.53
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide?

The IUPAC name of (E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide (CID 172614171) is (E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide.

What is the SMILES notation for (E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide?

The canonical SMILES for (E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide is CC(C)c1cc(C(=O)N2Cc3cccc(N(C)C(=O)/C=C/CN(C)C)c3C2)c(O)cc1F.

What is the InChIKey of (E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide?

The InChIKey is JEAAJNYBVYHXPW-JXMROGBWSA-N. The full InChI is InChI=1S/C25H30FN3O3/c1-16(2)18-12-19(23(30)13-21(18)26)25(32)29-14-17-8-6-9-22(20(17)15-29)28(5)24(31)10-7-11-27(3)4/h6-10,12-13,16,30H,11,14-15H2,1-5H3/b10-7+.

What are the key properties of (E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide?

(E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide has a molecular weight of 439.53 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide is sourced from PubChem (CID 172614171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172614171 — identifiers, structure, computed properties (public domain)

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