3-bromo-N-[(E)-[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide

C24H15BrF3N3O3 — CID 135466019

IUPAC3-bromo-N-[(E)-[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1c(O)n(-c2cccc(C(F)(F)F)c2)c(=O)c2ccccc12)c1cccc(Br)c1
InChIInChI=1S/C24H15BrF3N3O3/c25-16-7-3-5-14(11-16)21(32)30-29-13-20-18-9-1-2-10-19(18)22(33)31(23(20)34)17-8-4-6-15(12-17)24(26,27)28/h1-13,34H,(H,30,32)/b29-13+
InChIKeyGFTWIOGTSHNKCL-VFLNYLIXSA-N
MW530.30 g/mol
LogP5.24
Rot. Bonds4

About 3-bromo-N-[(E)-[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide

3-bromo-N-[(E)-[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide (PubChem CID 135466019) has the molecular formula C24H15BrF3N3O3 and a molecular weight of 530.30 g/mol. Its IUPAC name is 3-bromo-N-[(E)-[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(E)-[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide
PubChem CID135466019
Molecular FormulaC24H15BrF3N3O3
Molecular Weight530.30 g/mol
Exact Mass529.02
IUPAC Name3-bromo-N-[(E)-[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1c(O)n(-c2cccc(C(F)(F)F)c2)c(=O)c2ccccc12)c1cccc(Br)c1
InChIInChI=1S/C24H15BrF3N3O3/c25-16-7-3-5-14(11-16)21(32)30-29-13-20-18-9-1-2-10-19(18)22(33)31(23(20)34)17-8-4-6-15(12-17)24(26,27)28/h1-13,34H,(H,30,32)/b29-13+
InChIKeyGFTWIOGTSHNKCL-VFLNYLIXSA-N
XLogP5.24
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.30
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 5052111
3-hydroxy-4-(pyridin-4-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2341803
3-bromo-N-[(E)-(10-methylanthracen-9-yl)methylideneamino]benzamide
CID 126005055
3-hydroxy-4-[(E)-pyridin-2-yliminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 135474179
3-hydroxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 135591178
3-hydroxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 136639772
3-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]benzoic acid
CID 152773438
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-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 135591202
3-hydroxy-N-[(E)-(3-hydroxy-1-oxo-2-pyridin-2-ylisoquinolin-4-yl)methylideneamino]benzamide
CID 135709405
3-hydroxy-4-[(3-nitrophenyl)iminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2320784

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(E)-[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide?
The IUPAC name of 3-bromo-N-[(E)-[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide (CID 135466019) is 3-bromo-N-[(E)-[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-bromo-N-[(E)-[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide?
The canonical SMILES for 3-bromo-N-[(E)-[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide is O=C(N/N=C/c1c(O)n(-c2cccc(C(F)(F)F)c2)c(=O)c2ccccc12)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(E)-[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide?
The InChIKey is GFTWIOGTSHNKCL-VFLNYLIXSA-N. The full InChI is InChI=1S/C24H15BrF3N3O3/c25-16-7-3-5-14(11-16)21(32)30-29-13-20-18-9-1-2-10-19(18)22(33)31(23(20)34)17-8-4-6-15(12-17)24(26,27)28/h1-13,34H,(H,30,32)/b29-13+.
What are the key properties of 3-bromo-N-[(E)-[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide?
3-bromo-N-[(E)-[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide has a molecular weight of 530.30 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(E)-[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 135466019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).