7-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]-2H-isoquinolin-1-one

C18H15F3N2O2 — CID 143087063

IUPAC7-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]-2H-isoquinolin-1-one
SMILESCN(C)c1ccc2cc(-c3ccc(OC(F)(F)F)cc3)[nH]c(=O)c2c1
InChIInChI=1S/C18H15F3N2O2/c1-23(2)13-6-3-12-9-16(22-17(24)15(12)10-13)11-4-7-14(8-5-11)25-18(19,20)21/h3-10H,1-2H3,(H,22,24)
InChIKeyLRKNZXYXMACBBT-UHFFFAOYSA-N
MW348.32 g/mol
LogP4.16
Rot. Bonds3

About 7-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]-2H-isoquinolin-1-one

7-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]-2H-isoquinolin-1-one (PubChem CID 143087063) has the molecular formula C18H15F3N2O2 and a molecular weight of 348.32 g/mol. Its IUPAC name is 7-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]-2H-isoquinolin-1-one
PubChem CID143087063
Molecular FormulaC18H15F3N2O2
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC Name7-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]-2H-isoquinolin-1-one
SMILESCN(C)c1ccc2cc(-c3ccc(OC(F)(F)F)cc3)[nH]c(=O)c2c1
InChIInChI=1S/C18H15F3N2O2/c1-23(2)13-6-3-12-9-16(22-17(24)15(12)10-13)11-4-7-14(8-5-11)25-18(19,20)21/h3-10H,1-2H3,(H,22,24)
InChIKeyLRKNZXYXMACBBT-UHFFFAOYSA-N
XLogP4.16
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2H-isoquinolin-1-one
CID 122626734
3-(4-aminophenyl)-7-(dimethylamino)-2H-isoquinolin-1-one
CID 134268735
7-(dimethylamino)-3-thiophen-2-yl-2H-isoquinolin-1-one
CID 143087059
3,7-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,6-dihydro-2,6-naphthyridine-1,5-dione
CID 126694462
3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-7-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]-2,6-dihydro-2,6-naphthyridine-1,5-dione
CID 126682549
7-[methyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]-3-phenyl-2H-isoquinolin-1-one
CID 58941649
2-[4-(trifluoromethoxy)phenyl]-1H-pyridin-4-one
CID 53229611
3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
CID 22503463
2-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridine
CID 146619016
7-[2-hydroxyethyl(methyl)amino]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
CID 58941639
7-(dimethylamino)-4-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-quinolin-2-one
CID 169412411
6-[4-(trifluoromethoxy)phenyl]-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 71765458

Frequently Asked Questions

What is the IUPAC name of 7-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]-2H-isoquinolin-1-one?
The IUPAC name of 7-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]-2H-isoquinolin-1-one (CID 143087063) is 7-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 7-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]-2H-isoquinolin-1-one?
The canonical SMILES for 7-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]-2H-isoquinolin-1-one is CN(C)c1ccc2cc(-c3ccc(OC(F)(F)F)cc3)[nH]c(=O)c2c1.
What is the InChIKey of 7-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]-2H-isoquinolin-1-one?
The InChIKey is LRKNZXYXMACBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2/c1-23(2)13-6-3-12-9-16(22-17(24)15(12)10-13)11-4-7-14(8-5-11)25-18(19,20)21/h3-10H,1-2H3,(H,22,24).
What are the key properties of 7-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]-2H-isoquinolin-1-one?
7-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]-2H-isoquinolin-1-one has a molecular weight of 348.32 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 143087063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).