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2-[(1S)-1-Aminopropyl]-5-Fluoro-3-Phenyl-4(3H)-Quinazolinone
CAS: 870281-86-0 | C17H16FN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
870281-86-0
Molecular Formula:
C17H16FN3O
Molecular Mass:
297.33 g/mol
Names and Synonyms:
2-[(1S)-1-Aminopropyl]-5-Fluoro-3-Phenyl-4(3H)-Quinazolinone
4(3H)-Quinazolinone, 2-[(1S)-1-aminopropyl]-5-fluoro-3-phenyl-
2-[(1S)-1-Aminopropyl]-5-fluoro-3-phenyl-4(3H)-quinazolinone
(S)-2-(1-Aminopropyl)-5-fluoro-3-phenylquinazolin-4(3H)-one
(S)-1-(5-Fluoro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)propan-1-amine
2-[(1S)-1-Aminopropyl]-5-fluoro-3-phenylquinazolin-4-one
Identifiers:
SMILES:
CC[C@H](N)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChI:
InChI=1S/C17H16FN3O/c1-2-13(19)16-20-14-10-6-9-12(18)15(14)17(22)21(16)11-7-4-3-5-8-11/h3-10,13H,2,19H2,1H3/t13-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 297.33 g/mol | CAS Common Chemistry |
| 297.33299999999997 g/mol | RDKit | |
| 297.127740352 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C(F)=CC=CC2N=C(N1C=3C=CC=CC3)C(N)CC | CAS Common Chemistry |
| InChI | InChI=1S/C17H16FN3O/c1-2-13(19)16-20-14-10-6-9-12(18)15(14)17(22)21(16)11-7-4-3-5-8-11/h3-10,13H,2,19H2,1H3/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BNMGOWXQUZHWIO-ZDUSSCGKSA-N | CAS Common Chemistry |
| Name | 2-[(1S)-1-Aminopropyl]-5-fluoro-3-phenyl-4(3H)-quinazolinone | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 60.91 Ų | RDKit |
| LogP | 2.9346000000000014 | RDKit |
| Molar Refractivity | 84.51740000000002 | RDKit |
