3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one

C27H17F3N2O2 — CID 5052111

IUPAC3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2cccc3ccccc23)c(O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H17F3N2O2/c28-27(29,30)18-9-6-10-19(15-18)32-25(33)22-13-4-3-12-21(22)23(26(32)34)16-31-24-14-5-8-17-7-1-2-11-20(17)24/h1-16,34H/b31-16+
InChIKeyCWHMXFMETRBPNL-WCMJOSRZSA-N
MW458.44 g/mol
LogP6.62
Rot. Bonds3

About 3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one

3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (PubChem CID 5052111) has the molecular formula C27H17F3N2O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is 3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
PubChem CID5052111
Molecular FormulaC27H17F3N2O2
Molecular Weight458.44 g/mol
Exact Mass458.12
IUPAC Name3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2cccc3ccccc23)c(O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H17F3N2O2/c28-27(29,30)18-9-6-10-19(15-18)32-25(33)22-13-4-3-12-21(22)23(26(32)34)16-31-24-14-5-8-17-7-1-2-11-20(17)24/h1-16,34H/b31-16+
InChIKeyCWHMXFMETRBPNL-WCMJOSRZSA-N
XLogP6.62
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,5-dimethylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 3542357
3-hydroxy-4-(5,6,7,8-tetrahydronaphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2341858
3-hydroxy-4-(pyridin-4-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2341803
3-hydroxy-4-[(E)-pyridin-2-yliminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 135474179
3-hydroxy-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 135591202
4-[[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 4051341
3-hydroxy-4-[(3-nitrophenyl)iminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2320784
methyl 2-[2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate
CID 4832269
N,N-diethyl-3-[3-hydroxy-4-(naphthalen-1-yliminomethyl)-1-oxoisoquinolin-2-yl]benzenesulfonamide
CID 3981443
4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 4889344
3-bromo-N-[(E)-[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide
CID 135466019
4-[(4-chloro-3-morpholin-4-ylsulfonylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 3279547

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (CID 5052111) is 3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is O=c1c2ccccc2c(/C=N/c2cccc3ccccc23)c(O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The InChIKey is CWHMXFMETRBPNL-WCMJOSRZSA-N. The full InChI is InChI=1S/C27H17F3N2O2/c28-27(29,30)18-9-6-10-19(15-18)32-25(33)22-13-4-3-12-21(22)23(26(32)34)16-31-24-14-5-8-17-7-1-2-11-20(17)24/h1-16,34H/b31-16+.
What are the key properties of 3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one has a molecular weight of 458.44 g/mol, XLogP of 6.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is sourced from PubChem (CID 5052111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).