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

C23H18Cl2F3N3O3 — CID 162758028

IUPAC6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-1-one
SMILESNNc1cc(Cl)c(Oc2ccc3c(c2)CCN(Cc2ccc(OC(F)(F)F)cc2)C3=O)c(Cl)c1
InChIInChI=1S/C23H18Cl2F3N3O3/c24-19-10-15(30-29)11-20(25)21(19)33-17-5-6-18-14(9-17)7-8-31(22(18)32)12-13-1-3-16(4-2-13)34-23(26,27)28/h1-6,9-11,30H,7-8,12,29H2
InChIKeyDHECCSUFJVMXRT-UHFFFAOYSA-N
MW512.32 g/mol
LogP6.17
Rot. Bonds6

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

6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 162758028) has the molecular formula C23H18Cl2F3N3O3 and a molecular weight of 512.32 g/mol. Its IUPAC name is 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID162758028
Molecular FormulaC23H18Cl2F3N3O3
Molecular Weight512.32 g/mol
Exact Mass511.07
IUPAC Name6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-1-one
SMILESNNc1cc(Cl)c(Oc2ccc3c(c2)CCN(Cc2ccc(OC(F)(F)F)cc2)C3=O)c(Cl)c1
InChIInChI=1S/C23H18Cl2F3N3O3/c24-19-10-15(30-29)11-20(25)21(19)33-17-5-6-18-14(9-17)7-8-31(22(18)32)12-13-1-3-16(4-2-13)34-23(26,27)28/h1-6,9-11,30H,7-8,12,29H2
InChIKeyDHECCSUFJVMXRT-UHFFFAOYSA-N
XLogP6.17
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.32
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2,6-dichloro-4-hydrazinylphenoxy)-2-ethyl-3,4-dihydroisoquinolin-1-one
CID 162758049
6-(4-amino-2,6-dichlorophenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one
CID 169001978
[2-cyano-2-[[3,5-dichloro-4-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid
CID 174053926
6-[2,6-dichloro-4-(5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 174177598
N-[[3,5-dichloro-4-[[2-[(3,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]carbamoyl]-2-iminoacetamide
CID 170049620
[2-cyano-2-[[3,5-dichloro-4-[[2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid
CID 175922208
[2-cyano-2-[[3,5-dichloro-4-[[2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid
CID 175922209
[2-cyano-2-[[3,5-dichloro-4-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid
CID 175922205
(3Z)-3-(1-hydroxyethylidene)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 143188086
2-[3,5-dichloro-4-[[1-oxo-2-(pyridin-4-ylmethyl)-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 169002013
2-[3,5-dichloro-4-[[2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 169002007
6-ethenyl-2-[(4-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 59138906

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-1-one (CID 162758028) is 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-1-one is NNc1cc(Cl)c(Oc2ccc3c(c2)CCN(Cc2ccc(OC(F)(F)F)cc2)C3=O)c(Cl)c1.
What is the InChIKey of 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is DHECCSUFJVMXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F3N3O3/c24-19-10-15(30-29)11-20(25)21(19)33-17-5-6-18-14(9-17)7-8-31(22(18)32)12-13-1-3-16(4-2-13)34-23(26,27)28/h1-6,9-11,30H,7-8,12,29H2.
What are the key properties of 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-1-one?
6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 512.32 g/mol, XLogP of 6.17, 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-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 162758028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).