2-isoquinolin-4-yl-4,4-dimethyl-7-(trifluoromethyl)isoquinoline-1,3-dione

C21H15F3N2O2 — CID 166085788

IUPAC2-isoquinolin-4-yl-4,4-dimethyl-7-(trifluoromethyl)isoquinoline-1,3-dione
SMILESCC1(C)C(=O)N(c2cncc3ccccc23)C(=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H15F3N2O2/c1-20(2)16-8-7-13(21(22,23)24)9-15(16)18(27)26(19(20)28)17-11-25-10-12-5-3-4-6-14(12)17/h3-11H,1-2H3
InChIKeyJWBTUSHEZRQZJP-UHFFFAOYSA-N
MW384.36 g/mol
LogP4.72
Rot. Bonds1

About 2-isoquinolin-4-yl-4,4-dimethyl-7-(trifluoromethyl)isoquinoline-1,3-dione

2-isoquinolin-4-yl-4,4-dimethyl-7-(trifluoromethyl)isoquinoline-1,3-dione (PubChem CID 166085788) has the molecular formula C21H15F3N2O2 and a molecular weight of 384.36 g/mol. Its IUPAC name is 2-isoquinolin-4-yl-4,4-dimethyl-7-(trifluoromethyl)isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-isoquinolin-4-yl-4,4-dimethyl-7-(trifluoromethyl)isoquinoline-1,3-dione
PubChem CID166085788
Molecular FormulaC21H15F3N2O2
Molecular Weight384.36 g/mol
Exact Mass384.11
IUPAC Name2-isoquinolin-4-yl-4,4-dimethyl-7-(trifluoromethyl)isoquinoline-1,3-dione
SMILESCC1(C)C(=O)N(c2cncc3ccccc23)C(=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H15F3N2O2/c1-20(2)16-8-7-13(21(22,23)24)9-15(16)18(27)26(19(20)28)17-11-25-10-12-5-3-4-6-14(12)17/h3-11H,1-2H3
InChIKeyJWBTUSHEZRQZJP-UHFFFAOYSA-N
XLogP4.72
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-isoquinolin-4-yl-4,4-dimethyl-7-(trifluoromethyl)isoquinoline-1,3-dione with MolForge

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Related Compounds

2-isoquinolin-4-yl-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one
CID 56942889
3-isoquinolin-4-yl-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile
CID 166486711
6-(1,1-difluoroethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
CID 166085752
1-[[3-isoquinolin-4-yl-2,4-dioxo-6-(trifluoromethyl)quinazolin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 166085770
(4S)-3-isoquinolin-4-yl-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile
CID 166486318
2-[[3-isoquinolin-4-yl-2,4-dioxo-6-(trifluoromethyl)quinazolin-1-yl]methyl]prop-2-enoic acid
CID 166085820
6-isoquinolin-4-yl-4-(trifluoromethyl)pyridin-2-amine
CID 102716704
2-[3-isoquinolin-4-yl-6-(3-methylphenyl)-2,4-dioxo-1H-pyrimidin-5-yl]isoindole-1,3-dione
CID 178059028
9-ethyl-9-methyl-3,6-bis(trifluoromethyl)fluorene
CID 142535810
4-methyl-3-[9-methyl-7,9-bis(trifluoromethyl)fluoren-2-yl]isoquinoline
CID 59859389
N-isoquinolin-4-yl-2-methoxy-5-(trifluoromethyl)benzamide
CID 166085769
4-[1-cyclopropyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline
CID 121458645

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-4-yl-4,4-dimethyl-7-(trifluoromethyl)isoquinoline-1,3-dione?
The IUPAC name of 2-isoquinolin-4-yl-4,4-dimethyl-7-(trifluoromethyl)isoquinoline-1,3-dione (CID 166085788) is 2-isoquinolin-4-yl-4,4-dimethyl-7-(trifluoromethyl)isoquinoline-1,3-dione.
What is the SMILES notation for 2-isoquinolin-4-yl-4,4-dimethyl-7-(trifluoromethyl)isoquinoline-1,3-dione?
The canonical SMILES for 2-isoquinolin-4-yl-4,4-dimethyl-7-(trifluoromethyl)isoquinoline-1,3-dione is CC1(C)C(=O)N(c2cncc3ccccc23)C(=O)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2-isoquinolin-4-yl-4,4-dimethyl-7-(trifluoromethyl)isoquinoline-1,3-dione?
The InChIKey is JWBTUSHEZRQZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O2/c1-20(2)16-8-7-13(21(22,23)24)9-15(16)18(27)26(19(20)28)17-11-25-10-12-5-3-4-6-14(12)17/h3-11H,1-2H3.
What are the key properties of 2-isoquinolin-4-yl-4,4-dimethyl-7-(trifluoromethyl)isoquinoline-1,3-dione?
2-isoquinolin-4-yl-4,4-dimethyl-7-(trifluoromethyl)isoquinoline-1,3-dione has a molecular weight of 384.36 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-4-yl-4,4-dimethyl-7-(trifluoromethyl)isoquinoline-1,3-dione is sourced from PubChem (CID 166085788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).