1-methoxy-2-[4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one

C25H23F3N2O2 — CID 123767797

IUPAC1-methoxy-2-[4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one
SMILESCOC1c2ccccc2CC(=O)N1c1ccc(N(C)Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H23F3N2O2/c1-29(16-17-7-9-19(10-8-17)25(26,27)28)20-11-13-21(14-12-20)30-23(31)15-18-5-3-4-6-22(18)24(30)32-2/h3-14,24H,15-16H2,1-2H3
InChIKeyDWNGGPWPUKICED-UHFFFAOYSA-N
MW440.47 g/mol
LogP5.58
Rot. Bonds5

About 1-methoxy-2-[4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one

1-methoxy-2-[4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 123767797) has the molecular formula C25H23F3N2O2 and a molecular weight of 440.47 g/mol. Its IUPAC name is 1-methoxy-2-[4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name1-methoxy-2-[4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one
PubChem CID123767797
Molecular FormulaC25H23F3N2O2
Molecular Weight440.47 g/mol
Exact Mass440.17
IUPAC Name1-methoxy-2-[4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one
SMILESCOC1c2ccccc2CC(=O)N1c1ccc(N(C)Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H23F3N2O2/c1-29(16-17-7-9-19(10-8-17)25(26,27)28)20-11-13-21(14-12-20)30-23(31)15-18-5-3-4-6-22(18)24(30)32-2/h3-14,24H,15-16H2,1-2H3
InChIKeyDWNGGPWPUKICED-UHFFFAOYSA-N
XLogP5.58
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.47
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

benzyl (3S)-3-[[4-(2-oxopiperidin-1-yl)phenyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66573468
benzyl (3S)-3-[ethyl-[4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66573532
benzyl (3S)-3-[methyl-[4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66574391
(1R,4S)-4-methoxy-1,2-diphenyl-4-(trifluoromethyl)-1H-isoquinolin-3-one
CID 134971567
ethyl 3-((2-oxo-6-(4-(trifluoromethyl)phenyl)-3,4-dihydroquinolin-1(2H)-yl)methyl)benzoate
CID 46206945
Benzyl 4-[ethyl-[3-(trifluoromethyl)phenyl]carbamoyl]-4-phenylpiperidine-1-carboxylate
CID 67418765
benzyl 4-[2-(N-ethyl-2-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
CID 67419580
benzyl 4-[2-(N-ethyl-3-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
CID 67421638
benzyl 4-[2-[N-ethyl-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
CID 67421781
benzyl 4-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
CID 67428022
N-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide
CID 67621209
N-methyl-N-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide
CID 67621328

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-[4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 1-methoxy-2-[4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one (CID 123767797) is 1-methoxy-2-[4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 1-methoxy-2-[4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 1-methoxy-2-[4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one is COC1c2ccccc2CC(=O)N1c1ccc(N(C)Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-methoxy-2-[4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one?
The InChIKey is DWNGGPWPUKICED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O2/c1-29(16-17-7-9-19(10-8-17)25(26,27)28)20-11-13-21(14-12-20)30-23(31)15-18-5-3-4-6-22(18)24(30)32-2/h3-14,24H,15-16H2,1-2H3.
What are the key properties of 1-methoxy-2-[4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one?
1-methoxy-2-[4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 440.47 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-[4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 123767797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).