2-benzyl-6-[3-(trifluoromethyl)phenyl]isoquinolin-1-one

C23H16F3NO — CID 171782194

IUPAC2-benzyl-6-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESO=c1c2ccc(-c3cccc(C(F)(F)F)c3)cc2ccn1Cc1ccccc1
InChIInChI=1S/C23H16F3NO/c24-23(25,26)20-8-4-7-17(14-20)18-9-10-21-19(13-18)11-12-27(22(21)28)15-16-5-2-1-3-6-16/h1-14H,15H2
InChIKeyXLTGMGGODMFBAI-UHFFFAOYSA-N
MW379.38 g/mol
LogP5.74
Rot. Bonds3

About 2-benzyl-6-[3-(trifluoromethyl)phenyl]isoquinolin-1-one

2-benzyl-6-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (PubChem CID 171782194) has the molecular formula C23H16F3NO and a molecular weight of 379.38 g/mol. Its IUPAC name is 2-benzyl-6-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-benzyl-6-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
PubChem CID171782194
Molecular FormulaC23H16F3NO
Molecular Weight379.38 g/mol
Exact Mass379.12
IUPAC Name2-benzyl-6-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESO=c1c2ccc(-c3cccc(C(F)(F)F)c3)cc2ccn1Cc1ccccc1
InChIInChI=1S/C23H16F3NO/c24-23(25,26)20-8-4-7-17(14-20)18-9-10-21-19(13-18)11-12-27(22(21)28)15-16-5-2-1-3-6-16/h1-14H,15H2
InChIKeyXLTGMGGODMFBAI-UHFFFAOYSA-N
XLogP5.74
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.38
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Bunaftine
CID 36131
2-Naphthalenyl-1-piperidinylmethanone
CID 593461
Naphthalen-2-yl(pyrrolidin-1-yl)methanone
CID 795353
6-(3-aminopropyl)benzo[h]isoquinolin-1(2H)-one
CID 44443516
N,2-Dimethyl-N-[3,5-bis(trifluoromethyl)benzyl]-1-oxo-4-(4-fluorophenyl)-1,2-dihydroisoquinoline-3-carboxamide
CID 9984665
N,N-Diethyl-4-(naphthalen-1-yl-piperidin-4-ylidene-methyl)-benzamide
CID 10620902
2-[(E)-3-(2,4-difluorophenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 71449487
N,N-dibenzyl-2,6-difluorobenzamide
CID 2321718
Naphthalen-1-yl(piperidin-1-yl)methanone
CID 229390
N-cyclohexyl-N-methyl-4-phenylbenzamide
CID 1226772
4-(2-Phenylethyl)piperazinyl 3-(trifluoromethyl)phenyl ketone
CID 1245665
Aziridine, 1-(2-naphthoyl)-
CID 44324

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The IUPAC name of 2-benzyl-6-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (CID 171782194) is 2-benzyl-6-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.
What is the SMILES notation for 2-benzyl-6-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The canonical SMILES for 2-benzyl-6-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is O=c1c2ccc(-c3cccc(C(F)(F)F)c3)cc2ccn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-6-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The InChIKey is XLTGMGGODMFBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NO/c24-23(25,26)20-8-4-7-17(14-20)18-9-10-21-19(13-18)11-12-27(22(21)28)15-16-5-2-1-3-6-16/h1-14H,15H2.
What are the key properties of 2-benzyl-6-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
2-benzyl-6-[3-(trifluoromethyl)phenyl]isoquinolin-1-one has a molecular weight of 379.38 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is sourced from PubChem (CID 171782194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).