2-isoquinolin-4-yl-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one

C19H13F3N2O — CID 56942889

IUPAC2-isoquinolin-4-yl-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2cc(C(F)(F)F)ccc2CCN1c1cncc2ccccc12
InChIInChI=1S/C19H13F3N2O/c20-19(21,22)14-6-5-12-7-8-24(18(25)16(12)9-14)17-11-23-10-13-3-1-2-4-15(13)17/h1-6,9-11H,7-8H2
InChIKeyCBVWKRQTHAPCNI-UHFFFAOYSA-N
MW342.32 g/mol
LogP4.46
Rot. Bonds1

About 2-isoquinolin-4-yl-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one

2-isoquinolin-4-yl-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 56942889) has the molecular formula C19H13F3N2O and a molecular weight of 342.32 g/mol. Its IUPAC name is 2-isoquinolin-4-yl-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-isoquinolin-4-yl-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID56942889
Molecular FormulaC19H13F3N2O
Molecular Weight342.32 g/mol
Exact Mass342.10
IUPAC Name2-isoquinolin-4-yl-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2cc(C(F)(F)F)ccc2CCN1c1cncc2ccccc12
InChIInChI=1S/C19H13F3N2O/c20-19(21,22)14-6-5-12-7-8-24(18(25)16(12)9-14)17-11-23-10-13-3-1-2-4-15(13)17/h1-6,9-11H,7-8H2
InChIKeyCBVWKRQTHAPCNI-UHFFFAOYSA-N
XLogP4.46
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-4-yl-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-isoquinolin-4-yl-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one (CID 56942889) is 2-isoquinolin-4-yl-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-isoquinolin-4-yl-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-isoquinolin-4-yl-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one is O=C1c2cc(C(F)(F)F)ccc2CCN1c1cncc2ccccc12.
What is the InChIKey of 2-isoquinolin-4-yl-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is CBVWKRQTHAPCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O/c20-19(21,22)14-6-5-12-7-8-24(18(25)16(12)9-14)17-11-23-10-13-3-1-2-4-15(13)17/h1-6,9-11H,7-8H2.
What are the key properties of 2-isoquinolin-4-yl-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one?
2-isoquinolin-4-yl-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 342.32 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-4-yl-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 56942889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).