2-(2-Azepan-1-yl-2-oxoethyl)-1-hydroxy-1-phenyl-octahydro-pyrido[1,2-a]azepin-4-one
PubChem CID: 544209
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| Compound Synonyms | 2-(2-Azepan-1-yl-2-oxoethyl)-1-hydroxy-1-phenyl-octahydro-pyrido[1,2-a]azepin-4-one, NQXMOUJMVXDKFM-UHFFFAOYSA-N, 2-[2-(1-Azepanyl)-2-oxoethyl]-1-hydroxy-1-phenyloctahydropyrido[1,2-a]azepin-4(1H)-one # |
|---|---|
| Topological Polar Surface Area | 60.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[2-(azepan-1-yl)-2-oxoethyl]-1-hydroxy-1-phenyl-2,3,6,7,8,9,10,10a-octahydropyrido[1,2-a]azepin-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C24H34N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NQXMOUJMVXDKFM-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.214 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.065 |
| Compound Name | 2-(2-Azepan-1-yl-2-oxoethyl)-1-hydroxy-1-phenyl-octahydro-pyrido[1,2-a]azepin-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 398.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.257 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 398.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6238948482758624 |
| Inchi | InChI=1S/C24H34N2O3/c27-22(25-14-8-1-2-9-15-25)17-20-18-23(28)26-16-10-4-7-13-21(26)24(20,29)19-11-5-3-6-12-19/h3,5-6,11-12,20-21,29H,1-2,4,7-10,13-18H2 |
| Smiles | C1CCCN(CC1)C(=O)CC2CC(=O)N3CCCCCC3C2(C4=CC=CC=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients