(4aS,5S,10bR)-5-(2-fluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-(8-tert-butyl-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinolin-4-yl)phenol;9-tert-butyl-5-(2,6-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-methyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-methylsulfanyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline

C97H106F3N5O11S — CID 160703785

IUPAC(4aS,5S,10bR)-5-(2-fluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-(8-tert-butyl-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinolin-4-yl)phenol;9-tert-butyl-5-(2,6-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-methyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-methylsulfanyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline
SMILESCC(C)(C)c1ccc2c(c1)C1OCCOC1C(c1c(F)cccc1F)N2.CC(C)(C)c1ccc2c(c1)C1OCOC1C(c1cccc(O)c1)N2.CC(C)c1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1ccccc1F)N2.CSc1ccc2c(c1)C1OCCOC1C(c1ccccc1)N2.Cc1ccc2c(c1)C1OCCOC1C(c1ccccc1)N2
InChIInChI=1S/C21H23F2NO2.C20H22FNO2.C20H23NO3.C18H19NO2S.C18H19NO2/c1-21(2,3)12-7-8-16-13(11-12)19-20(26-10-9-25-19)18(24-16)17-14(22)5-4-6-15(17)23;1-12(2)13-7-8-17-15(11-13)19-20(24-10-9-23-19)18(22-17)14-5-3-4-6-16(14)21;1-20(2,3)13-7-8-16-15(10-13)18-19(24-11-23-18)17(21-16)12-5-4-6-14(22)9-12;1-22-13-7-8-15-14(11-13)17-18(21-10-9-20-17)16(19-15)12-5-3-2-4-6-12;1-12-7-8-15-14(11-12)17-18(21-10-9-20-17)16(19-15)13-5-3-2-4-6-13/h4-8,11,18-20,24H,9-10H2,1-3H3;3-8,11-12,18-20,22H,9-10H2,1-2H3;4-10,17-19,21-22H,11H2,1-3H3;2-8,11,16-19H,9-10H2,1H3;2-8,11,16-19H,9-10H2,1H3/t;18-,19+,20-;;;/m.0.../s1
InChIKeyRQYLVQFPVMQNNO-FTRVHDGMSA-N
MW1607.00 g/mol
LogP21.38
Rot. Bonds7

About (4aS,5S,10bR)-5-(2-fluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-(8-tert-butyl-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinolin-4-yl)phenol;9-tert-butyl-5-(2,6-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-methyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-methylsulfanyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline

(4aS,5S,10bR)-5-(2-fluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-(8-tert-butyl-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinolin-4-yl)phenol;9-tert-butyl-5-(2,6-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-methyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-methylsulfanyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline (PubChem CID 160703785) has the molecular formula C97H106F3N5O11S and a molecular weight of 1607.00 g/mol. Its IUPAC name is (4aS,5S,10bR)-5-(2-fluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-(8-tert-butyl-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinolin-4-yl)phenol;9-tert-butyl-5-(2,6-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-methyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-methylsulfanyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline.

Molecular Properties

Compound Name(4aS,5S,10bR)-5-(2-fluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-(8-tert-butyl-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinolin-4-yl)phenol;9-tert-butyl-5-(2,6-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-methyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-methylsulfanyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline
PubChem CID160703785
Molecular FormulaC97H106F3N5O11S
Molecular Weight1607.00 g/mol
Exact Mass1605.76
IUPAC Name(4aS,5S,10bR)-5-(2-fluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-(8-tert-butyl-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinolin-4-yl)phenol;9-tert-butyl-5-(2,6-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-methyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-methylsulfanyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline
SMILESCC(C)(C)c1ccc2c(c1)C1OCCOC1C(c1c(F)cccc1F)N2.CC(C)(C)c1ccc2c(c1)C1OCOC1C(c1cccc(O)c1)N2.CC(C)c1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1ccccc1F)N2.CSc1ccc2c(c1)C1OCCOC1C(c1ccccc1)N2.Cc1ccc2c(c1)C1OCCOC1C(c1ccccc1)N2
InChIInChI=1S/C21H23F2NO2.C20H22FNO2.C20H23NO3.C18H19NO2S.C18H19NO2/c1-21(2,3)12-7-8-16-13(11-12)19-20(26-10-9-25-19)18(24-16)17-14(22)5-4-6-15(17)23;1-12(2)13-7-8-17-15(11-13)19-20(24-10-9-23-19)18(22-17)14-5-3-4-6-16(14)21;1-20(2,3)13-7-8-16-15(10-13)18-19(24-11-23-18)17(21-16)12-5-4-6-14(22)9-12;1-22-13-7-8-15-14(11-13)17-18(21-10-9-20-17)16(19-15)12-5-3-2-4-6-12;1-12-7-8-15-14(11-12)17-18(21-10-9-20-17)16(19-15)13-5-3-2-4-6-13/h4-8,11,18-20,24H,9-10H2,1-3H3;3-8,11-12,18-20,22H,9-10H2,1-2H3;4-10,17-19,21-22H,11H2,1-3H3;2-8,11,16-19H,9-10H2,1H3;2-8,11,16-19H,9-10H2,1H3/t;18-,19+,20-;;;/m.0.../s1
InChIKeyRQYLVQFPVMQNNO-FTRVHDGMSA-N
XLogP21.38
TPSA172.68 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001607.00
LogP ≤ 521.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze (4aS,5S,10bR)-5-(2-fluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-(8-tert-butyl-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinolin-4-yl)phenol;9-tert-butyl-5-(2,6-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-methyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-methylsulfanyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S,10bR)-5-(2-fluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-(8-tert-butyl-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinolin-4-yl)phenol;9-tert-butyl-5-(2,6-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-methyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-methylsulfanyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline?
The IUPAC name of (4aS,5S,10bR)-5-(2-fluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-(8-tert-butyl-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinolin-4-yl)phenol;9-tert-butyl-5-(2,6-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-methyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-methylsulfanyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline (CID 160703785) is (4aS,5S,10bR)-5-(2-fluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-(8-tert-butyl-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinolin-4-yl)phenol;9-tert-butyl-5-(2,6-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-methyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-methylsulfanyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline.
What is the SMILES notation for (4aS,5S,10bR)-5-(2-fluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-(8-tert-butyl-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinolin-4-yl)phenol;9-tert-butyl-5-(2,6-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-methyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-methylsulfanyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline?
The canonical SMILES for (4aS,5S,10bR)-5-(2-fluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-(8-tert-butyl-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinolin-4-yl)phenol;9-tert-butyl-5-(2,6-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-methyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-methylsulfanyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline is CC(C)(C)c1ccc2c(c1)C1OCCOC1C(c1c(F)cccc1F)N2.CC(C)(C)c1ccc2c(c1)C1OCOC1C(c1cccc(O)c1)N2.CC(C)c1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1ccccc1F)N2.CSc1ccc2c(c1)C1OCCOC1C(c1ccccc1)N2.Cc1ccc2c(c1)C1OCCOC1C(c1ccccc1)N2.
What is the InChIKey of (4aS,5S,10bR)-5-(2-fluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-(8-tert-butyl-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinolin-4-yl)phenol;9-tert-butyl-5-(2,6-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-methyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-methylsulfanyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline?
The InChIKey is RQYLVQFPVMQNNO-FTRVHDGMSA-N. The full InChI is InChI=1S/C21H23F2NO2.C20H22FNO2.C20H23NO3.C18H19NO2S.C18H19NO2/c1-21(2,3)12-7-8-16-13(11-12)19-20(26-10-9-25-19)18(24-16)17-14(22)5-4-6-15(17)23;1-12(2)13-7-8-17-15(11-13)19-20(24-10-9-23-19)18(22-17)14-5-3-4-6-16(14)21;1-20(2,3)13-7-8-16-15(10-13)18-19(24-11-23-18)17(21-16)12-5-4-6-14(22)9-12;1-22-13-7-8-15-14(11-13)17-18(21-10-9-20-17)16(19-15)12-5-3-2-4-6-12;1-12-7-8-15-14(11-12)17-18(21-10-9-20-17)16(19-15)13-5-3-2-4-6-13/h4-8,11,18-20,24H,9-10H2,1-3H3;3-8,11-12,18-20,22H,9-10H2,1-2H3;4-10,17-19,21-22H,11H2,1-3H3;2-8,11,16-19H,9-10H2,1H3;2-8,11,16-19H,9-10H2,1H3/t;18-,19+,20-;;;/m.0.../s1.
What are the key properties of (4aS,5S,10bR)-5-(2-fluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-(8-tert-butyl-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinolin-4-yl)phenol;9-tert-butyl-5-(2,6-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-methyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-methylsulfanyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline?
(4aS,5S,10bR)-5-(2-fluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-(8-tert-butyl-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinolin-4-yl)phenol;9-tert-butyl-5-(2,6-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-methyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-methylsulfanyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline has a molecular weight of 1607.00 g/mol, XLogP of 21.38, 7 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,10bR)-5-(2-fluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-(8-tert-butyl-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinolin-4-yl)phenol;9-tert-butyl-5-(2,6-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-methyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-methylsulfanyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline is sourced from PubChem (CID 160703785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).