6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(3-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one

C23H21Cl2N3O3 — CID 162758055

About 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(3-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one

6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(3-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 162758055) has the molecular formula C23H21Cl2N3O3 and a molecular weight of 458.35 g/mol. Its IUPAC name is 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(3-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(3-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 162758055
• Molecular Formula: C23H21Cl2N3O3
• Molecular Weight: 458.35 g/mol
• Exact Mass: 457.10
• IUPAC Name: 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(3-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one
• SMILES: COc1cccc(CN2CCc3cc(Oc4c(Cl)cc(NN)cc4Cl)ccc3C2=O)c1
• InChI: InChI=1S/C23H21Cl2N3O3/c1-30-17-4-2-3-14(9-17)13-28-8-7-15-10-18(5-6-19(15)23(28)29)31-22-20(24)11-16(27-26)12-21(22)25/h2-6,9-12,27H,7-8,13,26H2,1H3
• InChIKey: SIELCERBXFIVBQ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 76.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.35
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(3-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(3-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one (CID 162758055) is 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(3-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(3-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(3-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one is COc1cccc(CN2CCc3cc(Oc4c(Cl)cc(NN)cc4Cl)ccc3C2=O)c1.

What is the InChIKey of 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(3-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is SIELCERBXFIVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O3/c1-30-17-4-2-3-14(9-17)13-28-8-7-15-10-18(5-6-19(15)23(28)29)31-22-20(24)11-16(27-26)12-21(22)25/h2-6,9-12,27H,7-8,13,26H2,1H3.

What are the key properties of 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(3-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one?

6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(3-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 458.35 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(3-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 162758055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).