9-Chloro-2-ethyl-3,6-dihydro-1-methyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo(3,2-f)quinolin-7-one

C₁₆H₁₄ClF₃N₂OCAS 917891-35-1342.75 g/mol

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Alkyl halide Aryl halide

Properties

Molecular formula: C₁₆H₁₄ClF₃N₂O
Molar mass: 342.75 g/mol
Exact mass: 342.0747 Da
logP: 4.57Crippen estimate
Polar surface area: 37.8 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number

917891-35-1

SMILES

CCC1=C(C2=C(N1CC(F)(F)F)C=CC3=C2C(=CC(=O)N3)Cl)C

InChIKey

OMXGOGXEWUCLFI-UHFFFAOYSA-N

InChI

InChI=1S/C16H14ClF3N2O/c1-3-11-8(2)14-12(22(11)7-16(18,19)20)5-4-10-15(14)9(17)6-13(23)21-10/h4-6H,3,7H2,1-2H3,(H,21,23)

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.40 (br s, 1H), 7.28 (m, J = 8.1 Hz, 1H), 7.23 (m, J = 8.1 Hz, 1H), 6.73 (s, 1H), 5.27 (q, J(H,F) = 9.0 Hz, 2H), 2.63 (q, J = 7.0 Hz, 2H), 2.35 (s, 3H), 1.21 (t, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 164.8, 140.6, 135.3, 131.2, 127.2, 126.4, 125.5 (q, J(C,F) = 272.0 Hz), 121.8, 113.9, 111.7, 111.3, 110.6, 58.5 (q, J(C,F) = 29.0 Hz), 28.9, 19.8, 16.1.

[M + H]+

[M + H]+ Calcd for C16H15ClF3N2O 343.0820

[M + Na]+

[M + Na]+ Calcd for C16H14ClF3N2NaO 365.0639

[M − H]−

[M − H]− Calcd for C16H13ClF3N2O 341.0674

Elemental analysis

Anal. Calcd for C16H14ClF3N2O: C, 56.07; H, 4.12; N, 8.17.

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Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names

9-Chloro-2-ethyl-3,6-dihydro-1-methyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,2-F]quinolin-7-one
7H-Pyrrolo[3,2-f]quinolin-7-one, 9-chloro-2-ethyl-3,6-dihydro-1-methyl-3-(2,2,2-trifluoroethyl)-
LGD 3303

Work with 9-Chloro-2-ethyl-3,6-dihydro-1-methyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo(3,2-f)quinolin-7-one

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

9-Chloro-2-ethyl-3,6-dihydro-1-methyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,2-f]quinolin-7-one1196133-39-7

Elsewhere

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