Baptifoline
PubChem CID: 160543
Connections displayed (default: 10).
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| Compound Synonyms | Baptifoline, UNII-27F71M186X, 732-50-3, 27F71M186X, BAPTIFOLINE, (-)-, (1R,9R,10R,12S)-12-Hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one, (7R,7aR,9S,14R)-9-Hydroxy-7,7a,8,9,10,11,13,14-octahydro-7,14-methanodipyrido[1,2-a:1',2'-e][1,5]diazocin-4(6H)-one, 7,14-METHANO-2H,11H-DIPYRIDO(1,2-A:1',2'-E)(1,5)DIAZOCIN-11-ONE, 1,3,4,6,7,13,14,14A-OCTAHYDRO-2-HYDROXY-, (2S,7R,14R,14AR)-, 7,14-Methano-4H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-4-one, 7,7a,8,9,10,11,13,14-octahydro-9-hydroxy-, (7R-(7alpha,7abeta,9alpha,14alpha))-, SCHEMBL564362, DA-61496, XB175860, 7,14-METHANO-2H,11H-DIPYRIDO(1,2-A:1',2'-E)(1,5)DIAZOCIN-11-ONE, 1,3,4,6,7,13,14,14A-OCTAHYDRO-2-HYDROXY-, (2S-(2.ALPHA.,7.ALPHA.,14.ALPHA.,14A.BETA.))-, 7,14-METHANO-2H,11H-DIPYRIDO(1,2-A:1',2'-E)(1,5)DIAZOCIN-11-ONE, 1,3,4,6,7,13,14,14A-OCTAHYDRO-2-HYDROXY-, (2S-(2alpha,7alpha,14alpha,14Abeta))-, 7,14-METHANO-4H,6H-DIPYRIDO(1,2-A:1',2'-E)(1,5)DIAZOCIN-4-ONE, 7,7A,8,9,10,11,13,14-OCTAHYDRO-9-HYDROXY-, (7R-(7.ALPHA.,7A.BETA.,9.ALPHA.,14.ALPHA.))- |
|---|---|
| Topological Polar Surface Area | 43.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 471.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,9R,10R,12S)-12-hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C15H20N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AOOCSKCGZYCEJX-NRWUCQMLSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -0.481 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.838 |
| Compound Name | Baptifoline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 260.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.152 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 260.329 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.739873610526315 |
| Inchi | InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2/t10-,11-,12+,14-/m1/s1 |
| Smiles | C1CN2C[C@H]3C[C@@H]([C@H]2C[C@H]1O)CN4C3=CC=CC4=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
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