6-aminooxy-1-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one

C23H21ClN2O4 — CID 90464049

IUPAC6-aminooxy-1-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
SMILESCOc1ccc(N2C(=O)Cc3cc(ON)c(OC)cc3C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H21ClN2O4/c1-28-18-9-7-17(8-10-18)26-22(27)12-15-11-21(30-25)20(29-2)13-19(15)23(26)14-3-5-16(24)6-4-14/h3-11,13,23H,12,25H2,1-2H3
InChIKeyJBAFLPACKKVYNQ-UHFFFAOYSA-N
MW424.88 g/mol
LogP4.29
Rot. Bonds5

About 6-aminooxy-1-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one

6-aminooxy-1-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one (PubChem CID 90464049) has the molecular formula C23H21ClN2O4 and a molecular weight of 424.88 g/mol. Its IUPAC name is 6-aminooxy-1-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name6-aminooxy-1-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
PubChem CID90464049
Molecular FormulaC23H21ClN2O4
Molecular Weight424.88 g/mol
Exact Mass424.12
IUPAC Name6-aminooxy-1-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
SMILESCOc1ccc(N2C(=O)Cc3cc(ON)c(OC)cc3C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H21ClN2O4/c1-28-18-9-7-17(8-10-18)26-22(27)12-15-11-21(30-25)20(29-2)13-19(15)23(26)14-3-5-16(24)6-4-14/h3-11,13,23H,12,25H2,1-2H3
InChIKeyJBAFLPACKKVYNQ-UHFFFAOYSA-N
XLogP4.29
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R)-2-(4-chlorophenyl)-6,7-diethoxy-1-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
CID 2037455
(1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
CID 67390099
1-(4-chlorophenyl)-2-[4-[hydroxy-(4-methoxyphenyl)methyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 78033455
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-(2-methylpropoxy)-1,4-dihydroisoquinolin-3-one
CID 58438268
(1S)-1-(4-chlorophenyl)-2-[4-[1-(3,5-dimethoxyphenyl)-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 71145463
1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-7-hydroxy-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58438078
1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2-[4-(2-sulfanylethyl)phenyl]-1,4-dihydroisoquinolin-3-one
CID 166752962
1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58438278
6,7-dimethoxy-1-(4-methoxyphenyl)-2-(2-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 5337076
(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-3-one
CID 92670266
2-(6-bromo-3-pyridinyl)-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58438228
methyl 4-[(1R)-1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
CID 2017225

Frequently Asked Questions

What is the IUPAC name of 6-aminooxy-1-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 6-aminooxy-1-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one (CID 90464049) is 6-aminooxy-1-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 6-aminooxy-1-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 6-aminooxy-1-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one is COc1ccc(N2C(=O)Cc3cc(ON)c(OC)cc3C2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 6-aminooxy-1-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one?
The InChIKey is JBAFLPACKKVYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O4/c1-28-18-9-7-17(8-10-18)26-22(27)12-15-11-21(30-25)20(29-2)13-19(15)23(26)14-3-5-16(24)6-4-14/h3-11,13,23H,12,25H2,1-2H3.
What are the key properties of 6-aminooxy-1-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one?
6-aminooxy-1-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one has a molecular weight of 424.88 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-aminooxy-1-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 90464049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).