6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(5-fluoro-2-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one

C23H20Cl2FN3O2 — CID 162757973

IUPAC6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(5-fluoro-2-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc(F)cc1CN1CCc2cc(Oc3c(Cl)cc(NN)cc3Cl)ccc2C1=O
InChIInChI=1S/C23H20Cl2FN3O2/c1-13-2-3-16(26)8-15(13)12-29-7-6-14-9-18(4-5-19(14)23(29)30)31-22-20(24)10-17(28-27)11-21(22)25/h2-5,8-11,28H,6-7,12,27H2,1H3
InChIKeyUOOWKBCNBWVHSG-UHFFFAOYSA-N
MW460.34 g/mol
LogP5.72
Rot. Bonds5

About 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(5-fluoro-2-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one

6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(5-fluoro-2-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 162757973) has the molecular formula C23H20Cl2FN3O2 and a molecular weight of 460.34 g/mol. Its IUPAC name is 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(5-fluoro-2-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(5-fluoro-2-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID162757973
Molecular FormulaC23H20Cl2FN3O2
Molecular Weight460.34 g/mol
Exact Mass459.09
IUPAC Name6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(5-fluoro-2-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc(F)cc1CN1CCc2cc(Oc3c(Cl)cc(NN)cc3Cl)ccc2C1=O
InChIInChI=1S/C23H20Cl2FN3O2/c1-13-2-3-16(26)8-15(13)12-29-7-6-14-9-18(4-5-19(14)23(29)30)31-22-20(24)10-17(28-27)11-21(22)25/h2-5,8-11,28H,6-7,12,27H2,1H3
InChIKeyUOOWKBCNBWVHSG-UHFFFAOYSA-N
XLogP5.72
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.34
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(5-fluoro-2-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(5-fluoro-2-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one (CID 162757973) is 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(5-fluoro-2-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(5-fluoro-2-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(5-fluoro-2-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one is Cc1ccc(F)cc1CN1CCc2cc(Oc3c(Cl)cc(NN)cc3Cl)ccc2C1=O.
What is the InChIKey of 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(5-fluoro-2-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is UOOWKBCNBWVHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2FN3O2/c1-13-2-3-16(26)8-15(13)12-29-7-6-14-9-18(4-5-19(14)23(29)30)31-22-20(24)10-17(28-27)11-21(22)25/h2-5,8-11,28H,6-7,12,27H2,1H3.
What are the key properties of 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(5-fluoro-2-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(5-fluoro-2-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 460.34 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(5-fluoro-2-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 162757973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).