Febrifugine
PubChem CID: 9851692
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| Compound Synonyms | Febrifugine, 24159-07-7, Ferbifrugin, beta-Dichroine, .beta.-Dichroine, 89UWD0FH2I, DICHROIN B, .BETA.-DICHROIN, FEBRIFUGINE [MI], UNII-89UWD0FH2I, Dichroin, TRANS-(+)-FEBRIFUGINE, CHEMBL322782, 3-(3-(3-Hydroxy-2-piperidinyl)-2-oxopropyl)-4(3H)-quinazolinone, NSC 315535, NSC-315535, 3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one, (E)-3-(3-(3-Hydroxy-2-piperidinyl)acetonyl)-4-(3H)-quinazolinone, trans-3-(beta-Keto-gamma-(3-hydroxy-2-piperidyl)propyl)-4-quinazolone, (E)-3-(3-(3-Hydroxy-2-piperidinyl)-2-oxopropyl)-4(3H)-quinazolinone, 3-[3-[(2R,3S)-3-Hydroxy-2-piperidinyl]-2-oxopropyl]-4(3H)-quinazolinone, 3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one, 3-(3-((2R,3S)-3-HYDROXY-2-PIPERIDINYL)-2-OXOPROPYL)-4(3H)-QUINAZOLINONE, 4(3H)-Quinazolinone, 3-(3-(3-hydroxy-2-piperidinyl)-2-oxopropyl)-, (2S-trans)-, 3-(3-((2R,3S)-3-hydroxypiperidin-2-yl)-2-oxopropyl)quinazolin-4(3H)-one, 3-(3-((2R,3S)-3-hydroxypiperidin-2-yl)-2-oxopropyl)quinazolin-4-one, 9SF, Febrifugine (8CI), BETA-DICHROIN, SCHEMBL9542831, 3-(3-((2S,3R)-3-hydroxy-2-piperidyl)-2-oxo-propyl)quinazolin-4-one, 3-[3-[(2S,3R)-3-hydroxy-2-piperidyl]-2-oxo-propyl]quinazolin-4-one, DTXSID30946987, HY-N2384, BDBM50606503, AKOS040760109, AC-34102, DA-63399, MS-24342, CS-0022587 |
|---|---|
| Topological Polar Surface Area | 82.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 466.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C16H19N3O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FWVHWDSCPKXMDB-CABCVRRESA-N |
| Fcsp3 | 0.4375 |
| Logs | -0.844 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.296 |
| Compound Name | Febrifugine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 301.143 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 301.143 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 301.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7194088363636353 |
| Inchi | InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15+/m1/s1 |
| Smiles | C1C[C@@H]([C@H](NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dichroa Febrifuga (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hydrangea Umbellata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all