2-[(4-Fluorophenyl)methyl]-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: 127043765
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| Compound Synonyms | CHEMBL3809318, SCHEMBL20789020 |
|---|---|
| Topological Polar Surface Area | 75.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 863.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(4-fluorophenyl)methyl]-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 | 4.4 |
| Molecular Formula | C28H24FNO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ATLMKNQSSCOAMW-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -5.481 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.944 |
| Compound Name | 2-[(4-Fluorophenyl)methyl]-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 | 505.154 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 505.154 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 505.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.710087600000002 |
| Inchi | InChI=1S/C28H24FNO7/c1-32-23-8-16(9-24(33-2)27(23)34-3)25-18-10-21-22(37-14-36-21)11-19(18)30(20-13-35-28(31)26(20)25)12-15-4-6-17(29)7-5-15/h4-11,25H,12-14H2,1-3H3 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C2C3=CC4=C(C=C3N(C5=C2C(=O)OC5)CC6=CC=C(C=C6)F)OCO4 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bridelia Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients