3-hydroxy-4-(5,6,7,8-tetrahydronaphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one

C27H21F3N2O2 — CID 2341858

IUPAC3-hydroxy-4-(5,6,7,8-tetrahydronaphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2cccc3c2CCCC3)c(O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H21F3N2O2/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/h3-6,8-10,12-16,34H,1-2,7,11H2/b31-16+
InChIKeyCRVJYOGNMTZXSV-WCMJOSRZSA-N
MW462.47 g/mol
LogP6.34
Rot. Bonds3

About 3-hydroxy-4-(5,6,7,8-tetrahydronaphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one

3-hydroxy-4-(5,6,7,8-tetrahydronaphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (PubChem CID 2341858) has the molecular formula C27H21F3N2O2 and a molecular weight of 462.47 g/mol. Its IUPAC name is 3-hydroxy-4-(5,6,7,8-tetrahydronaphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-(5,6,7,8-tetrahydronaphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
PubChem CID2341858
Molecular FormulaC27H21F3N2O2
Molecular Weight462.47 g/mol
Exact Mass462.16
IUPAC Name3-hydroxy-4-(5,6,7,8-tetrahydronaphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2cccc3c2CCCC3)c(O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H21F3N2O2/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/h3-6,8-10,12-16,34H,1-2,7,11H2/b31-16+
InChIKeyCRVJYOGNMTZXSV-WCMJOSRZSA-N
XLogP6.34
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-hydroxy-4-(5,6,7,8-tetrahydronaphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(5,6,7,8-tetrahydronaphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-(5,6,7,8-tetrahydronaphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (CID 2341858) is 3-hydroxy-4-(5,6,7,8-tetrahydronaphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-(5,6,7,8-tetrahydronaphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-(5,6,7,8-tetrahydronaphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is O=c1c2ccccc2c(/C=N/c2cccc3c2CCCC3)c(O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-hydroxy-4-(5,6,7,8-tetrahydronaphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The InChIKey is CRVJYOGNMTZXSV-WCMJOSRZSA-N. The full InChI is InChI=1S/C27H21F3N2O2/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/h3-6,8-10,12-16,34H,1-2,7,11H2/b31-16+.
What are the key properties of 3-hydroxy-4-(5,6,7,8-tetrahydronaphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
3-hydroxy-4-(5,6,7,8-tetrahydronaphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one has a molecular weight of 462.47 g/mol, XLogP of 6.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(5,6,7,8-tetrahydronaphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is sourced from PubChem (CID 2341858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).