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9-Chloro-2-Ethyl-3,6-Dihydro-1-Methyl-3-(2,2,2-Trifluoroethyl)-7H-Pyrrolo[3,2-F]Quinolin-7-One
CAS: 917891-35-1 | C16H14ClF3N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
917891-35-1
Molecular Formula:
C16H14ClF3N2O
Molecular Mass:
342.75 g/mol
Names and Synonyms:
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)-
9-Chloro-2-ethyl-3,6-dihydro-1-methyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,2-f]quinolin-7-one
LGD 3303
Identifiers:
SMILES:
CCc1c(C)c2c3c(Cl)cc(O)nc3ccc2n1CC(F)(F)F
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.75 g/mol | CAS Common Chemistry |
| 342.748 g/mol | RDKit | |
| 342.074675408 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(Cl)C=2C(=CC=C3C2C(=C(N3CC(F)(F)F)CC)C)N1 | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=OMXGOGXEWUCLFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 9-Chloro-2-ethyl-3,6-dihydro-1-methyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,2-f]quinolin-7-one | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 38.050000000000004 Ų | RDKit |
| LogP | 4.981620000000003 | RDKit |
| Molar Refractivity | 84.08380000000004 | RDKit |
