2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one

C25H17F3N2O4 — CID 2339247

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2cccc(C(F)(F)F)c2)c(O)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H17F3N2O4/c26-25(27,28)16-4-3-5-17(11-16)29-12-20-18-6-1-2-7-19(18)23(31)30(24(20)32)13-15-8-9-21-22(10-15)34-14-33-21/h1-12,32H,13-14H2/b29-12+
InChIKeyPOZRSMGDUKLKER-XKJRVUDJSA-N
MW466.42 g/mol
LogP5.25
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one

2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one (PubChem CID 2339247) has the molecular formula C25H17F3N2O4 and a molecular weight of 466.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one
PubChem CID2339247
Molecular FormulaC25H17F3N2O4
Molecular Weight466.42 g/mol
Exact Mass466.11
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2cccc(C(F)(F)F)c2)c(O)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H17F3N2O4/c26-25(27,28)16-4-3-5-17(11-16)29-12-20-18-6-1-2-7-19(18)23(31)30(24(20)32)13-15-8-9-21-22(10-15)34-14-33-21/h1-12,32H,13-14H2/b29-12+
InChIKeyPOZRSMGDUKLKER-XKJRVUDJSA-N
XLogP5.25
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.42
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 2339246
3-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 3924124
butyl 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzoate
CID 3879666
2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[(E)-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]isoquinolin-1-one
CID 135481407
2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-5-nitrobenzonitrile
CID 5006183
N-[(E)-[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 136575523
3-hydroxy-2-(6-methyl-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one
CID 2398465
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]propanamide
CID 5199124
4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one
CID 2390056
ethyl 4-[4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
CID 2389975
3-hydroxy-4-[(3-nitrophenyl)iminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2320784
3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 5052111

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one (CID 2339247) is 2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one is O=c1c2ccccc2c(/C=N/c2cccc(C(F)(F)F)c2)c(O)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one?
The InChIKey is POZRSMGDUKLKER-XKJRVUDJSA-N. The full InChI is InChI=1S/C25H17F3N2O4/c26-25(27,28)16-4-3-5-17(11-16)29-12-20-18-6-1-2-7-19(18)23(31)30(24(20)32)13-15-8-9-21-22(10-15)34-14-33-21/h1-12,32H,13-14H2/b29-12+.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one?
2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one has a molecular weight of 466.42 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one is sourced from PubChem (CID 2339247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).