1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azabicyclo[2.2.2]octane;8-azabicyclo[3.2.1]octane;2-azaspiro[3.3]heptane;1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;1,4-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;1,3-dihydro-2-benzofuran;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1,2-benzothiazole;1,3-dihydro-2-benzothiophene;bis(2,3-dihydro-1-benzothiophene);2,3-dihydro-1,4-benzoxathiine;bis(3,4-dihydro-2H-chromene);bis(2,3-dihydro-1H-indole);3,4-dihydro-1H-isochromene;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;bis(3,4-dihydro-2H-thiochromene);2-oxa-5-azabicyclo[2.2.1]heptane;3-oxa-8-azabicyclo[3.2.1]octane;1,2,3,4-tetrahydroisoquinoline;bis(1,2,3,4-tetrahydroquinoline)
C258H308N16O16S13 — CID 158847110
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azabicyclo[2.2.2]octane;8-azabicyclo[3.2.1]octane;2-azaspiro[3.3]heptane;1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;1,4-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;1,3-dihydro-2-benzofuran;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1,2-benzothiazole;1,3-dihydro-2-benzothiophene;bis(2,3-dihydro-1-benzothiophene);2,3-dihydro-1,4-benzoxathiine;bis(3,4-dihydro-2H-chromene);bis(2,3-dihydro-1H-indole);3,4-dihydro-1H-isochromene;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;bis(3,4-dihydro-2H-thiochromene);2-oxa-5-azabicyclo[2.2.1]heptane;3-oxa-8-azabicyclo[3.2.1]octane;1,2,3,4-tetrahydroisoquinoline;bis(1,2,3,4-tetrahydroquinoline)
SMILESC1=COc2ccccc2C1.C1CC2(C1)CNC2.C1CC2CCC(C1)N2.C1CC2CCC1CN2.C1CC2COCC1N2.C1CN2CCN1CC2.C1CN2CCOCC2CN1.C1OC2CNC1C2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)CCS2.c1ccc2c(c1)CCS2.c1ccc2c(c1)CCSC2.c1ccc2c(c1)CNC2.c1ccc2c(c1)CNS2.c1ccc2c(c1)COC2.c1ccc2c(c1)CSC2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCCS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2c(c1)SCCS2.c1ccc2c(c1)SCS2
InChIInChI=1S/3C9H11N.2C9H10O.C9H8O.C9H10O.3C9H10S.3C8H9N.C8H8O2.C8H8OS.3C8H8O.C8H8S2.3C8H8S.C7H14N2O.C7H7NS.2C7H13N.C7H6O2.C7H6OS.C7H6S2.C6H12N2.C6H11NO.C6H11N.C5H9NO/c2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;3*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-6-9-5-7(8)3-1;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-9-3-4-10-6-7(9)5-8-1;1-2-4-7-6(3-1)5-8-9-7;1-3-7-4-2-6(1)5-8-7;1-2-6-4-5-7(3-1)8-6;3*1-2-4-7-6(3-1)8-5-9-7;1-2-8-5-3-7(1)4-6-8;1-2-6-4-8-3-5(1)7-6;1-2-6(3-1)4-7-5-6;1-4-3-7-5(1)2-6-4/h2*1-2,4,6,10H,3,5,7H2;1-4,10H,5-7H2;2*1-2,4,6H,3,5,7H2;1-4,6-7H,5H2;1-4H,5-7H2;2*1-2,4,6H,3,5,7H2;1-4H,5-7H2;3*1-4,9H,5-6H2;2*1-4H,5-6H2;3*1-4H,5-6H2;1-4H,5-6H2;3*1-4H,5-6H2;7-8H,1-6H2;1-4,8H,5H2;2*6-8H,1-5H2;3*1-4H,5H2;1-6H2;5-7H,1-4H2;7H,1-5H2;4-6H,1-3H2
InChIKeyIYYXEWOFIUHTEZ-UHFFFAOYSA-N
MW4306.27 g/mol
LogP54.61
Rot. Bonds
About 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azabicyclo[2.2.2]octane;8-azabicyclo[3.2.1]octane;2-azaspiro[3.3]heptane;1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;1,4-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;1,3-dihydro-2-benzofuran;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1,2-benzothiazole;1,3-dihydro-2-benzothiophene;bis(2,3-dihydro-1-benzothiophene);2,3-dihydro-1,4-benzoxathiine;bis(3,4-dihydro-2H-chromene);bis(2,3-dihydro-1H-indole);3,4-dihydro-1H-isochromene;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;bis(3,4-dihydro-2H-thiochromene);2-oxa-5-azabicyclo[2.2.1]heptane;3-oxa-8-azabicyclo[3.2.1]octane;1,2,3,4-tetrahydroisoquinoline;bis(1,2,3,4-tetrahydroquinoline)
1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azabicyclo[2.2.2]octane;8-azabicyclo[3.2.1]octane;2-azaspiro[3.3]heptane;1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;1,4-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;1,3-dihydro-2-benzofuran;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1,2-benzothiazole;1,3-dihydro-2-benzothiophene;bis(2,3-dihydro-1-benzothiophene);2,3-dihydro-1,4-benzoxathiine;bis(3,4-dihydro-2H-chromene);bis(2,3-dihydro-1H-indole);3,4-dihydro-1H-isochromene;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;bis(3,4-dihydro-2H-thiochromene);2-oxa-5-azabicyclo[2.2.1]heptane;3-oxa-8-azabicyclo[3.2.1]octane;1,2,3,4-tetrahydroisoquinoline;bis(1,2,3,4-tetrahydroquinoline) (PubChem CID 158847110) has the molecular formula C258H308N16O16S13 and a molecular weight of 4306.27 g/mol. Its IUPAC name is 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azabicyclo[2.2.2]octane;8-azabicyclo[3.2.1]octane;2-azaspiro[3.3]heptane;1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;1,4-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;1,3-dihydro-2-benzofuran;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1,2-benzothiazole;1,3-dihydro-2-benzothiophene;bis(2,3-dihydro-1-benzothiophene);2,3-dihydro-1,4-benzoxathiine;bis(3,4-dihydro-2H-chromene);bis(2,3-dihydro-1H-indole);3,4-dihydro-1H-isochromene;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;bis(3,4-dihydro-2H-thiochromene);2-oxa-5-azabicyclo[2.2.1]heptane;3-oxa-8-azabicyclo[3.2.1]octane;1,2,3,4-tetrahydroisoquinoline;bis(1,2,3,4-tetrahydroquinoline).
Molecular Properties
| Compound Name | 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azabicyclo[2.2.2]octane;8-azabicyclo[3.2.1]octane;2-azaspiro[3.3]heptane;1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;1,4-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;1,3-dihydro-2-benzofuran;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1,2-benzothiazole;1,3-dihydro-2-benzothiophene;bis(2,3-dihydro-1-benzothiophene);2,3-dihydro-1,4-benzoxathiine;bis(3,4-dihydro-2H-chromene);bis(2,3-dihydro-1H-indole);3,4-dihydro-1H-isochromene;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;bis(3,4-dihydro-2H-thiochromene);2-oxa-5-azabicyclo[2.2.1]heptane;3-oxa-8-azabicyclo[3.2.1]octane;1,2,3,4-tetrahydroisoquinoline;bis(1,2,3,4-tetrahydroquinoline) |
|---|---|
| PubChem CID | 158847110 |
| Molecular Formula | C258H308N16O16S13 |
| Molecular Weight | 4306.27 g/mol |
| Exact Mass | 4302.01 |
| IUPAC Name | 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azabicyclo[2.2.2]octane;8-azabicyclo[3.2.1]octane;2-azaspiro[3.3]heptane;1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;1,4-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;1,3-dihydro-2-benzofuran;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1,2-benzothiazole;1,3-dihydro-2-benzothiophene;bis(2,3-dihydro-1-benzothiophene);2,3-dihydro-1,4-benzoxathiine;bis(3,4-dihydro-2H-chromene);bis(2,3-dihydro-1H-indole);3,4-dihydro-1H-isochromene;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;bis(3,4-dihydro-2H-thiochromene);2-oxa-5-azabicyclo[2.2.1]heptane;3-oxa-8-azabicyclo[3.2.1]octane;1,2,3,4-tetrahydroisoquinoline;bis(1,2,3,4-tetrahydroquinoline) |
| SMILES | C1=COc2ccccc2C1.C1CC2(C1)CNC2.C1CC2CCC(C1)N2.C1CC2CCC1CN2.C1CC2COCC1N2.C1CN2CCN1CC2.C1CN2CCOCC2CN1.C1OC2CNC1C2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)CCS2.c1ccc2c(c1)CCS2.c1ccc2c(c1)CCSC2.c1ccc2c(c1)CNC2.c1ccc2c(c1)CNS2.c1ccc2c(c1)COC2.c1ccc2c(c1)CSC2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCCS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2c(c1)SCCS2.c1ccc2c(c1)SCS2 |
| InChI | InChI=1S/3C9H11N.2C9H10O.C9H8O.C9H10O.3C9H10S.3C8H9N.C8H8O2.C8H8OS.3C8H8O.C8H8S2.3C8H8S.C7H14N2O.C7H7NS.2C7H13N.C7H6O2.C7H6OS.C7H6S2.C6H12N2.C6H11NO.C6H11N.C5H9NO/c2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;3*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-6-9-5-7(8)3-1;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-9-3-4-10-6-7(9)5-8-1;1-2-4-7-6(3-1)5-8-9-7;1-3-7-4-2-6(1)5-8-7;1-2-6-4-5-7(3-1)8-6;3*1-2-4-7-6(3-1)8-5-9-7;1-2-8-5-3-7(1)4-6-8;1-2-6-4-8-3-5(1)7-6;1-2-6(3-1)4-7-5-6;1-4-3-7-5(1)2-6-4/h2*1-2,4,6,10H,3,5,7H2;1-4,10H,5-7H2;2*1-2,4,6H,3,5,7H2;1-4,6-7H,5H2;1-4H,5-7H2;2*1-2,4,6H,3,5,7H2;1-4H,5-7H2;3*1-4,9H,5-6H2;2*1-4H,5-6H2;3*1-4H,5-6H2;1-4H,5-6H2;3*1-4H,5-6H2;7-8H,1-6H2;1-4,8H,5H2;2*6-8H,1-5H2;3*1-4H,5H2;1-6H2;5-7H,1-4H2;7H,1-5H2;4-6H,1-3H2 |
| InChIKey | IYYXEWOFIUHTEZ-UHFFFAOYSA-N |
| XLogP | 54.61 |
| TPSA | 313.79 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 45 |
| Rotatable Bonds | |
| Heavy Atoms | 303 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4306.27 |
| LogP ≤ 5 | 54.61 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 45 |
Frequently Asked Questions
What is the IUPAC name of 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azabicyclo[2.2.2]octane;8-azabicyclo[3.2.1]octane;2-azaspiro[3.3]heptane;1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;1,4-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;1,3-dihydro-2-benzofuran;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1,2-benzothiazole;1,3-dihydro-2-benzothiophene;bis(2,3-dihydro-1-benzothiophene);2,3-dihydro-1,4-benzoxathiine;bis(3,4-dihydro-2H-chromene);bis(2,3-dihydro-1H-indole);3,4-dihydro-1H-isochromene;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;bis(3,4-dihydro-2H-thiochromene);2-oxa-5-azabicyclo[2.2.1]heptane;3-oxa-8-azabicyclo[3.2.1]octane;1,2,3,4-tetrahydroisoquinoline;bis(1,2,3,4-tetrahydroquinoline)?
The IUPAC name of 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azabicyclo[2.2.2]octane;8-azabicyclo[3.2.1]octane;2-azaspiro[3.3]heptane;1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;1,4-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;1,3-dihydro-2-benzofuran;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1,2-benzothiazole;1,3-dihydro-2-benzothiophene;bis(2,3-dihydro-1-benzothiophene);2,3-dihydro-1,4-benzoxathiine;bis(3,4-dihydro-2H-chromene);bis(2,3-dihydro-1H-indole);3,4-dihydro-1H-isochromene;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;bis(3,4-dihydro-2H-thiochromene);2-oxa-5-azabicyclo[2.2.1]heptane;3-oxa-8-azabicyclo[3.2.1]octane;1,2,3,4-tetrahydroisoquinoline;bis(1,2,3,4-tetrahydroquinoline) (CID 158847110) is 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azabicyclo[2.2.2]octane;8-azabicyclo[3.2.1]octane;2-azaspiro[3.3]heptane;1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;1,4-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;1,3-dihydro-2-benzofuran;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1,2-benzothiazole;1,3-dihydro-2-benzothiophene;bis(2,3-dihydro-1-benzothiophene);2,3-dihydro-1,4-benzoxathiine;bis(3,4-dihydro-2H-chromene);bis(2,3-dihydro-1H-indole);3,4-dihydro-1H-isochromene;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;bis(3,4-dihydro-2H-thiochromene);2-oxa-5-azabicyclo[2.2.1]heptane;3-oxa-8-azabicyclo[3.2.1]octane;1,2,3,4-tetrahydroisoquinoline;bis(1,2,3,4-tetrahydroquinoline).
What is the SMILES notation for 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azabicyclo[2.2.2]octane;8-azabicyclo[3.2.1]octane;2-azaspiro[3.3]heptane;1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;1,4-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;1,3-dihydro-2-benzofuran;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1,2-benzothiazole;1,3-dihydro-2-benzothiophene;bis(2,3-dihydro-1-benzothiophene);2,3-dihydro-1,4-benzoxathiine;bis(3,4-dihydro-2H-chromene);bis(2,3-dihydro-1H-indole);3,4-dihydro-1H-isochromene;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;bis(3,4-dihydro-2H-thiochromene);2-oxa-5-azabicyclo[2.2.1]heptane;3-oxa-8-azabicyclo[3.2.1]octane;1,2,3,4-tetrahydroisoquinoline;bis(1,2,3,4-tetrahydroquinoline)?
The canonical SMILES for 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azabicyclo[2.2.2]octane;8-azabicyclo[3.2.1]octane;2-azaspiro[3.3]heptane;1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;1,4-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;1,3-dihydro-2-benzofuran;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1,2-benzothiazole;1,3-dihydro-2-benzothiophene;bis(2,3-dihydro-1-benzothiophene);2,3-dihydro-1,4-benzoxathiine;bis(3,4-dihydro-2H-chromene);bis(2,3-dihydro-1H-indole);3,4-dihydro-1H-isochromene;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;bis(3,4-dihydro-2H-thiochromene);2-oxa-5-azabicyclo[2.2.1]heptane;3-oxa-8-azabicyclo[3.2.1]octane;1,2,3,4-tetrahydroisoquinoline;bis(1,2,3,4-tetrahydroquinoline) is C1=COc2ccccc2C1.C1CC2(C1)CNC2.C1CC2CCC(C1)N2.C1CC2CCC1CN2.C1CC2COCC1N2.C1CN2CCN1CC2.C1CN2CCOCC2CN1.C1OC2CNC1C2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)CCS2.c1ccc2c(c1)CCS2.c1ccc2c(c1)CCSC2.c1ccc2c(c1)CNC2.c1ccc2c(c1)CNS2.c1ccc2c(c1)COC2.c1ccc2c(c1)CSC2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCCS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2c(c1)SCCS2.c1ccc2c(c1)SCS2.
What is the InChIKey of 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azabicyclo[2.2.2]octane;8-azabicyclo[3.2.1]octane;2-azaspiro[3.3]heptane;1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;1,4-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;1,3-dihydro-2-benzofuran;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1,2-benzothiazole;1,3-dihydro-2-benzothiophene;bis(2,3-dihydro-1-benzothiophene);2,3-dihydro-1,4-benzoxathiine;bis(3,4-dihydro-2H-chromene);bis(2,3-dihydro-1H-indole);3,4-dihydro-1H-isochromene;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;bis(3,4-dihydro-2H-thiochromene);2-oxa-5-azabicyclo[2.2.1]heptane;3-oxa-8-azabicyclo[3.2.1]octane;1,2,3,4-tetrahydroisoquinoline;bis(1,2,3,4-tetrahydroquinoline)?
The InChIKey is IYYXEWOFIUHTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H11N.2C9H10O.C9H8O.C9H10O.3C9H10S.3C8H9N.C8H8O2.C8H8OS.3C8H8O.C8H8S2.3C8H8S.C7H14N2O.C7H7NS.2C7H13N.C7H6O2.C7H6OS.C7H6S2.C6H12N2.C6H11NO.C6H11N.C5H9NO/c2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;3*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-6-9-5-7(8)3-1;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-9-3-4-10-6-7(9)5-8-1;1-2-4-7-6(3-1)5-8-9-7;1-3-7-4-2-6(1)5-8-7;1-2-6-4-5-7(3-1)8-6;3*1-2-4-7-6(3-1)8-5-9-7;1-2-8-5-3-7(1)4-6-8;1-2-6-4-8-3-5(1)7-6;1-2-6(3-1)4-7-5-6;1-4-3-7-5(1)2-6-4/h2*1-2,4,6,10H,3,5,7H2;1-4,10H,5-7H2;2*1-2,4,6H,3,5,7H2;1-4,6-7H,5H2;1-4H,5-7H2;2*1-2,4,6H,3,5,7H2;1-4H,5-7H2;3*1-4,9H,5-6H2;2*1-4H,5-6H2;3*1-4H,5-6H2;1-4H,5-6H2;3*1-4H,5-6H2;7-8H,1-6H2;1-4,8H,5H2;2*6-8H,1-5H2;3*1-4H,5H2;1-6H2;5-7H,1-4H2;7H,1-5H2;4-6H,1-3H2.
What are the key properties of 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azabicyclo[2.2.2]octane;8-azabicyclo[3.2.1]octane;2-azaspiro[3.3]heptane;1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;1,4-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;1,3-dihydro-2-benzofuran;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1,2-benzothiazole;1,3-dihydro-2-benzothiophene;bis(2,3-dihydro-1-benzothiophene);2,3-dihydro-1,4-benzoxathiine;bis(3,4-dihydro-2H-chromene);bis(2,3-dihydro-1H-indole);3,4-dihydro-1H-isochromene;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;bis(3,4-dihydro-2H-thiochromene);2-oxa-5-azabicyclo[2.2.1]heptane;3-oxa-8-azabicyclo[3.2.1]octane;1,2,3,4-tetrahydroisoquinoline;bis(1,2,3,4-tetrahydroquinoline)?
1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azabicyclo[2.2.2]octane;8-azabicyclo[3.2.1]octane;2-azaspiro[3.3]heptane;1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;1,4-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;1,3-dihydro-2-benzofuran;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1,2-benzothiazole;1,3-dihydro-2-benzothiophene;bis(2,3-dihydro-1-benzothiophene);2,3-dihydro-1,4-benzoxathiine;bis(3,4-dihydro-2H-chromene);bis(2,3-dihydro-1H-indole);3,4-dihydro-1H-isochromene;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;bis(3,4-dihydro-2H-thiochromene);2-oxa-5-azabicyclo[2.2.1]heptane;3-oxa-8-azabicyclo[3.2.1]octane;1,2,3,4-tetrahydroisoquinoline;bis(1,2,3,4-tetrahydroquinoline) has a molecular weight of 4306.27 g/mol, XLogP of 54.61, 0 rotatable bonds, 13 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azabicyclo[2.2.2]octane;8-azabicyclo[3.2.1]octane;2-azaspiro[3.3]heptane;1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;1,4-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;1,3-dihydro-2-benzofuran;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1,2-benzothiazole;1,3-dihydro-2-benzothiophene;bis(2,3-dihydro-1-benzothiophene);2,3-dihydro-1,4-benzoxathiine;bis(3,4-dihydro-2H-chromene);bis(2,3-dihydro-1H-indole);3,4-dihydro-1H-isochromene;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;bis(3,4-dihydro-2H-thiochromene);2-oxa-5-azabicyclo[2.2.1]heptane;3-oxa-8-azabicyclo[3.2.1]octane;1,2,3,4-tetrahydroisoquinoline;bis(1,2,3,4-tetrahydroquinoline) is sourced from PubChem (CID 158847110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158847110 — identifiers, structure, computed properties (public domain)
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