(E)-3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enehydrazide

C₂₆H₂₆FN₃O₂ — CID 118166577

About (E)-3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enehydrazide

(E)-3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enehydrazide (PubChem CID 118166577) has the molecular formula C₂₆H₂₆FN₃O₂ and a molecular weight of 431.51 g/mol. Its IUPAC name is (E)-3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enehydrazide.

Molecular Properties

• Compound Name: (E)-3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enehydrazide
• PubChem CID: 118166577
• Molecular Formula: C₂₆H₂₆FN₃O₂
• Molecular Weight: 431.51 g/mol
• Exact Mass: 431.20
• IUPAC Name: (E)-3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enehydrazide
• SMILES: COc1ccc2c(c1)CCN(c1ccc(F)cc1)C2(C)c1ccc(/C=C/C(=O)NN)cc1
• InChI: InChI=1S/C26H26FN3O2/c1-26(20-6-3-18(4-7-20)5-14-25(31)29-28)24-13-12-23(32-2)17-19(24)15-16-30(26)22-10-8-21(27)9-11-22/h3-14,17H,15-16,28H2,1-2H3,(H,29,31)/b14-5+
• InChIKey: IICLCYOZQRCCPP-LHHJGKSTSA-N
• XLogP: 4.16
• TPSA: 67.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.51
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enehydrazide?

The IUPAC name of (E)-3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enehydrazide (CID 118166577) is (E)-3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enehydrazide.

What is the SMILES notation for (E)-3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enehydrazide?

The canonical SMILES for (E)-3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enehydrazide is COc1ccc2c(c1)CCN(c1ccc(F)cc1)C2(C)c1ccc(/C=C/C(=O)NN)cc1.

What is the InChIKey of (E)-3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enehydrazide?

The InChIKey is IICLCYOZQRCCPP-LHHJGKSTSA-N. The full InChI is InChI=1S/C26H26FN3O2/c1-26(20-6-3-18(4-7-20)5-14-25(31)29-28)24-13-12-23(32-2)17-19(24)15-16-30(26)22-10-8-21(27)9-11-22/h3-14,17H,15-16,28H2,1-2H3,(H,29,31)/b14-5+.

What are the key properties of (E)-3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enehydrazide?

(E)-3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enehydrazide has a molecular weight of 431.51 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enehydrazide is sourced from PubChem (CID 118166577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118166577 — identifiers, structure, computed properties (public domain)

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