2-[2-(4-Fluorophenyl)ethyl]-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
PubChem CID: 127043945
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| Compound Synonyms | CHEMBL3810174, SCHEMBL20788981 |
|---|---|
| Topological Polar Surface Area | 75.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 878.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[2-(4-fluorophenyl)ethyl]-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C29H26FNO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QKZMMHWJKCYXEJ-UHFFFAOYSA-N |
| Fcsp3 | 0.2758620689655172 |
| Logs | -4.659 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.472 |
| Compound Name | 2-[2-(4-Fluorophenyl)ethyl]-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 519.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 519.169 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 519.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.011381315789476 |
| Inchi | InChI=1S/C29H26FNO7/c1-33-24-10-17(11-25(34-2)28(24)35-3)26-19-12-22-23(38-15-37-22)13-20(19)31(21-14-36-29(32)27(21)26)9-8-16-4-6-18(30)7-5-16/h4-7,10-13,26H,8-9,14-15H2,1-3H3 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C2C3=CC4=C(C=C3N(C5=C2C(=O)OC5)CCC6=CC=C(C=C6)F)OCO4 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bridelia Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients