9-butan-2-yl-5-(4-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-butan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;2-[5-(2,3-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl]acetonitrile;5-(2,4-difluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;5-(2,5-difluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline

C99H105F7N6O10S — CID 158282739

About 9-butan-2-yl-5-(4-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-butan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;2-[5-(2,3-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl]acetonitrile;5-(2,4-difluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;5-(2,5-difluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline

9-butan-2-yl-5-(4-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-butan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;2-[5-(2,3-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl]acetonitrile;5-(2,4-difluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;5-(2,5-difluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline (PubChem CID 158282739) has the molecular formula C99H105F7N6O10S and a molecular weight of 1704.01 g/mol. Its IUPAC name is 9-butan-2-yl-5-(4-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-butan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;2-[5-(2,3-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl]acetonitrile;5-(2,4-difluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;5-(2,5-difluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline.

Molecular Properties

• Compound Name: 9-butan-2-yl-5-(4-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-butan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;2-[5-(2,3-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl]acetonitrile;5-(2,4-difluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;5-(2,5-difluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline
• PubChem CID: 158282739
• Molecular Formula: C99H105F7N6O10S
• Molecular Weight: 1704.01 g/mol
• Exact Mass: 1702.75
• IUPAC Name: 9-butan-2-yl-5-(4-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-butan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;2-[5-(2,3-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl]acetonitrile;5-(2,4-difluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;5-(2,5-difluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline
• SMILES: CC(C)c1ccc2c(c1)C1OCCOC1C(c1cc(F)ccc1F)N2.CC(C)c1ccc2c(c1)C1OCCOC1C(c1ccc(F)cc1F)N2.CCC(C)c1ccc2c(c1)C1OCCOC1C(c1ccc(F)cc1)N2.CCC(C)c1ccc2c(c1)C1OCCOC1C(c1ccsc1)N2.N#CCc1ccc2c(c1)C1OCCOC1C(c1cccc(F)c1F)N2
• InChI: InChI=1S/C21H24FNO2.2C20H21F2NO2.C19H16F2N2O2.C19H23NO2S/c1-3-13(2)15-6-9-18-17(12-15)20-21(25-11-10-24-20)19(23-18)14-4-7-16(22)8-5-14;1-11(2)12-3-6-17-15(9-12)19-20(25-8-7-24-19)18(23-17)14-10-13(21)4-5-16(14)22;1-11(2)12-3-6-17-15(9-12)19-20(25-8-7-24-19)18(23-17)14-5-4-13(21)10-16(14)22;20-14-3-1-2-12(16(14)21)17-19-18(24-8-9-25-19)13-10-11(6-7-22)4-5-15(13)23-17;1-3-12(2)13-4-5-16-15(10-13)18-19(22-8-7-21-18)17(20-16)14-6-9-23-11-14/h4-9,12-13,19-21,23H,3,10-11H2,1-2H3;2*3-6,9-11,18-20,23H,7-8H2,1-2H3;1-5,10,17-19,23H,6,8-9H2;4-6,9-12,17-20H,3,7-8H2,1-2H3
• InChIKey: GKKGVYZMUNBMCD-UHFFFAOYSA-N
• XLogP: 22.92
• TPSA: 176.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1704.01
LogP ≤ 5	22.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 9-butan-2-yl-5-(4-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-butan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;2-[5-(2,3-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl]acetonitrile;5-(2,4-difluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;5-(2,5-difluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline?

The IUPAC name of 9-butan-2-yl-5-(4-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-butan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;2-[5-(2,3-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl]acetonitrile;5-(2,4-difluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;5-(2,5-difluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline (CID 158282739) is 9-butan-2-yl-5-(4-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-butan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;2-[5-(2,3-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl]acetonitrile;5-(2,4-difluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;5-(2,5-difluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline.

What is the SMILES notation for 9-butan-2-yl-5-(4-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-butan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;2-[5-(2,3-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl]acetonitrile;5-(2,4-difluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;5-(2,5-difluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline?

The canonical SMILES for 9-butan-2-yl-5-(4-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-butan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;2-[5-(2,3-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl]acetonitrile;5-(2,4-difluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;5-(2,5-difluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline is CC(C)c1ccc2c(c1)C1OCCOC1C(c1cc(F)ccc1F)N2.CC(C)c1ccc2c(c1)C1OCCOC1C(c1ccc(F)cc1F)N2.CCC(C)c1ccc2c(c1)C1OCCOC1C(c1ccc(F)cc1)N2.CCC(C)c1ccc2c(c1)C1OCCOC1C(c1ccsc1)N2.N#CCc1ccc2c(c1)C1OCCOC1C(c1cccc(F)c1F)N2.

What is the InChIKey of 9-butan-2-yl-5-(4-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-butan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;2-[5-(2,3-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl]acetonitrile;5-(2,4-difluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;5-(2,5-difluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline?

The InChIKey is GKKGVYZMUNBMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO2.2C20H21F2NO2.C19H16F2N2O2.C19H23NO2S/c1-3-13(2)15-6-9-18-17(12-15)20-21(25-11-10-24-20)19(23-18)14-4-7-16(22)8-5-14;1-11(2)12-3-6-17-15(9-12)19-20(25-8-7-24-19)18(23-17)14-10-13(21)4-5-16(14)22;1-11(2)12-3-6-17-15(9-12)19-20(25-8-7-24-19)18(23-17)14-5-4-13(21)10-16(14)22;20-14-3-1-2-12(16(14)21)17-19-18(24-8-9-25-19)13-10-11(6-7-22)4-5-15(13)23-17;1-3-12(2)13-4-5-16-15(10-13)18-19(22-8-7-21-18)17(20-16)14-6-9-23-11-14/h4-9,12-13,19-21,23H,3,10-11H2,1-2H3;2*3-6,9-11,18-20,23H,7-8H2,1-2H3;1-5,10,17-19,23H,6,8-9H2;4-6,9-12,17-20H,3,7-8H2,1-2H3.

What are the key properties of 9-butan-2-yl-5-(4-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-butan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;2-[5-(2,3-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl]acetonitrile;5-(2,4-difluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;5-(2,5-difluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline?

9-butan-2-yl-5-(4-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-butan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;2-[5-(2,3-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl]acetonitrile;5-(2,4-difluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;5-(2,5-difluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline has a molecular weight of 1704.01 g/mol, XLogP of 22.92, 12 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 9-butan-2-yl-5-(4-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-butan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;2-[5-(2,3-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl]acetonitrile;5-(2,4-difluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;5-(2,5-difluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline is sourced from PubChem (CID 158282739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).