2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-oxo-2,4-dihydro-1H-isoquinolin-6-yl)acetamide

C23H21F3N2O3 — CID 72541225

IUPAC2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-oxo-2,4-dihydro-1H-isoquinolin-6-yl)acetamide
SMILESCC1(C)CC(=CC(=O)Nc2ccc3c(c2)CC(=O)NC3)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C23H21F3N2O3/c1-22(2)11-15(18-6-4-16(23(24,25)26)10-19(18)31-22)9-21(30)28-17-5-3-13-12-27-20(29)8-14(13)7-17/h3-7,9-10H,8,11-12H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyVIYHRBCRFLZSMI-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.46
Rot. Bonds2

About 2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-oxo-2,4-dihydro-1H-isoquinolin-6-yl)acetamide

2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-oxo-2,4-dihydro-1H-isoquinolin-6-yl)acetamide (PubChem CID 72541225) has the molecular formula C23H21F3N2O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is 2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-oxo-2,4-dihydro-1H-isoquinolin-6-yl)acetamide.

Molecular Properties

Compound Name2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-oxo-2,4-dihydro-1H-isoquinolin-6-yl)acetamide
PubChem CID72541225
Molecular FormulaC23H21F3N2O3
Molecular Weight430.43 g/mol
Exact Mass430.15
IUPAC Name2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-oxo-2,4-dihydro-1H-isoquinolin-6-yl)acetamide
SMILESCC1(C)CC(=CC(=O)Nc2ccc3c(c2)CC(=O)NC3)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C23H21F3N2O3/c1-22(2)11-15(18-6-4-16(23(24,25)26)10-19(18)31-22)9-21(30)28-17-5-3-13-12-27-20(29)8-14(13)7-17/h3-7,9-10H,8,11-12H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyVIYHRBCRFLZSMI-UHFFFAOYSA-N
XLogP4.46
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-oxo-2,4-dihydro-1H-isoquinolin-6-yl)acetamide 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 2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-oxo-2,4-dihydro-1H-isoquinolin-6-yl)acetamide?
The IUPAC name of 2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-oxo-2,4-dihydro-1H-isoquinolin-6-yl)acetamide (CID 72541225) is 2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-oxo-2,4-dihydro-1H-isoquinolin-6-yl)acetamide.
What is the SMILES notation for 2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-oxo-2,4-dihydro-1H-isoquinolin-6-yl)acetamide?
The canonical SMILES for 2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-oxo-2,4-dihydro-1H-isoquinolin-6-yl)acetamide is CC1(C)CC(=CC(=O)Nc2ccc3c(c2)CC(=O)NC3)c2ccc(C(F)(F)F)cc2O1.
What is the InChIKey of 2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-oxo-2,4-dihydro-1H-isoquinolin-6-yl)acetamide?
The InChIKey is VIYHRBCRFLZSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O3/c1-22(2)11-15(18-6-4-16(23(24,25)26)10-19(18)31-22)9-21(30)28-17-5-3-13-12-27-20(29)8-14(13)7-17/h3-7,9-10H,8,11-12H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of 2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-oxo-2,4-dihydro-1H-isoquinolin-6-yl)acetamide?
2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-oxo-2,4-dihydro-1H-isoquinolin-6-yl)acetamide has a molecular weight of 430.43 g/mol, XLogP of 4.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-oxo-2,4-dihydro-1H-isoquinolin-6-yl)acetamide is sourced from PubChem (CID 72541225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).