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'}

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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).