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

C115H125BrClFN6O16 — CID 160597998

IUPAC(4aS,5S,10bR)-9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-methyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-(9-bromo-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-2-yl)methanol;3-(9-chloro-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;5-phenyl-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline
SMILESCC(C)(C)c1ccc2c(c1)C1OC(CO)COC1C(c1ccccc1)N2.CC(C)(C)c1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1ccccc1F)N2.CC(C)c1ccc2c(c1)C1OCCOC1C(c1ccccc1)N2.Cc1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1cccc(O)c1)N2.Oc1cccc(C2Nc3ccc(Br)cc3C3OCCOC23)c1.Oc1cccc(C2Nc3ccc(Cl)cc3C3OCCOC23)c1
InChIInChI=1S/C22H27NO3.C21H24FNO2.C20H23NO2.C18H19NO3.C17H16BrNO3.C17H16ClNO3/c1-22(2,3)15-9-10-18-17(11-15)20-21(25-13-16(12-24)26-20)19(23-18)14-7-5-4-6-8-14;1-21(2,3)13-8-9-17-15(12-13)19-20(25-11-10-24-19)18(23-17)14-6-4-5-7-16(14)22;1-13(2)15-8-9-17-16(12-15)19-20(23-11-10-22-19)18(21-17)14-6-4-3-5-7-14;1-11-5-6-15-14(9-11)17-18(22-8-7-21-17)16(19-15)12-3-2-4-13(20)10-12;2*18-11-4-5-14-13(9-11)16-17(22-7-6-21-16)15(19-14)10-2-1-3-12(20)8-10/h4-11,16,19-21,23-24H,12-13H2,1-3H3;4-9,12,18-20,23H,10-11H2,1-3H3;3-9,12-13,18-21H,10-11H2,1-2H3;2-6,9-10,16-20H,7-8H2,1H3;2*1-5,8-9,15-17,19-20H,6-7H2/t;18-,19+,20-;;16-,17+,18-;;/m.0.0../s1
InChIKeyRDWWJHYMJXBZAF-WTPIKJRGSA-N
MW1981.65 g/mol
LogP23.92
Rot. Bonds8

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

(4aS,5S,10bR)-9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-methyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-(9-bromo-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-2-yl)methanol;3-(9-chloro-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;5-phenyl-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline (PubChem CID 160597998) has the molecular formula C115H125BrClFN6O16 and a molecular weight of 1981.65 g/mol. Its IUPAC name is (4aS,5S,10bR)-9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-methyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-(9-bromo-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-2-yl)methanol;3-(9-chloro-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;5-phenyl-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline.

Molecular Properties

Compound Name(4aS,5S,10bR)-9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-methyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-(9-bromo-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-2-yl)methanol;3-(9-chloro-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;5-phenyl-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline
PubChem CID160597998
Molecular FormulaC115H125BrClFN6O16
Molecular Weight1981.65 g/mol
Exact Mass1978.80
IUPAC Name(4aS,5S,10bR)-9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-methyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-(9-bromo-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-2-yl)methanol;3-(9-chloro-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;5-phenyl-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline
SMILESCC(C)(C)c1ccc2c(c1)C1OC(CO)COC1C(c1ccccc1)N2.CC(C)(C)c1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1ccccc1F)N2.CC(C)c1ccc2c(c1)C1OCCOC1C(c1ccccc1)N2.Cc1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1cccc(O)c1)N2.Oc1cccc(C2Nc3ccc(Br)cc3C3OCCOC23)c1.Oc1cccc(C2Nc3ccc(Cl)cc3C3OCCOC23)c1
InChIInChI=1S/C22H27NO3.C21H24FNO2.C20H23NO2.C18H19NO3.C17H16BrNO3.C17H16ClNO3/c1-22(2,3)15-9-10-18-17(11-15)20-21(25-13-16(12-24)26-20)19(23-18)14-7-5-4-6-8-14;1-21(2,3)13-8-9-17-15(12-13)19-20(25-11-10-24-19)18(23-17)14-6-4-5-7-16(14)22;1-13(2)15-8-9-17-16(12-15)19-20(23-11-10-22-19)18(21-17)14-6-4-3-5-7-14;1-11-5-6-15-14(9-11)17-18(22-8-7-21-17)16(19-15)12-3-2-4-13(20)10-12;2*18-11-4-5-14-13(9-11)16-17(22-7-6-21-16)15(19-14)10-2-1-3-12(20)8-10/h4-11,16,19-21,23-24H,12-13H2,1-3H3;4-9,12,18-20,23H,10-11H2,1-3H3;3-9,12-13,18-21H,10-11H2,1-2H3;2-6,9-10,16-20H,7-8H2,1H3;2*1-5,8-9,15-17,19-20H,6-7H2/t;18-,19+,20-;;16-,17+,18-;;/m.0.0../s1
InChIKeyRDWWJHYMJXBZAF-WTPIKJRGSA-N
XLogP23.92
TPSA263.86 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds8
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001981.65
LogP ≤ 523.92
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Analyze (4aS,5S,10bR)-9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-methyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-(9-bromo-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-2-yl)methanol;3-(9-chloro-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;5-phenyl-9-propan-2-yl-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)-9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-methyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-(9-bromo-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-2-yl)methanol;3-(9-chloro-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;5-phenyl-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline?
The IUPAC name of (4aS,5S,10bR)-9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-methyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-(9-bromo-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-2-yl)methanol;3-(9-chloro-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;5-phenyl-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline (CID 160597998) is (4aS,5S,10bR)-9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-methyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-(9-bromo-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-2-yl)methanol;3-(9-chloro-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;5-phenyl-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline.
What is the SMILES notation for (4aS,5S,10bR)-9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-methyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-(9-bromo-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-2-yl)methanol;3-(9-chloro-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;5-phenyl-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline?
The canonical SMILES for (4aS,5S,10bR)-9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-methyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-(9-bromo-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-2-yl)methanol;3-(9-chloro-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;5-phenyl-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline is CC(C)(C)c1ccc2c(c1)C1OC(CO)COC1C(c1ccccc1)N2.CC(C)(C)c1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1ccccc1F)N2.CC(C)c1ccc2c(c1)C1OCCOC1C(c1ccccc1)N2.Cc1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1cccc(O)c1)N2.Oc1cccc(C2Nc3ccc(Br)cc3C3OCCOC23)c1.Oc1cccc(C2Nc3ccc(Cl)cc3C3OCCOC23)c1.
What is the InChIKey of (4aS,5S,10bR)-9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-methyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-(9-bromo-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-2-yl)methanol;3-(9-chloro-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;5-phenyl-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline?
The InChIKey is RDWWJHYMJXBZAF-WTPIKJRGSA-N. The full InChI is InChI=1S/C22H27NO3.C21H24FNO2.C20H23NO2.C18H19NO3.C17H16BrNO3.C17H16ClNO3/c1-22(2,3)15-9-10-18-17(11-15)20-21(25-13-16(12-24)26-20)19(23-18)14-7-5-4-6-8-14;1-21(2,3)13-8-9-17-15(12-13)19-20(25-11-10-24-19)18(23-17)14-6-4-5-7-16(14)22;1-13(2)15-8-9-17-16(12-15)19-20(23-11-10-22-19)18(21-17)14-6-4-3-5-7-14;1-11-5-6-15-14(9-11)17-18(22-8-7-21-17)16(19-15)12-3-2-4-13(20)10-12;2*18-11-4-5-14-13(9-11)16-17(22-7-6-21-16)15(19-14)10-2-1-3-12(20)8-10/h4-11,16,19-21,23-24H,12-13H2,1-3H3;4-9,12,18-20,23H,10-11H2,1-3H3;3-9,12-13,18-21H,10-11H2,1-2H3;2-6,9-10,16-20H,7-8H2,1H3;2*1-5,8-9,15-17,19-20H,6-7H2/t;18-,19+,20-;;16-,17+,18-;;/m.0.0../s1.
What are the key properties of (4aS,5S,10bR)-9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-methyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-(9-bromo-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-2-yl)methanol;3-(9-chloro-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;5-phenyl-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline?
(4aS,5S,10bR)-9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-methyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-(9-bromo-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-2-yl)methanol;3-(9-chloro-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;5-phenyl-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline has a molecular weight of 1981.65 g/mol, XLogP of 23.92, 8 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,10bR)-9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-methyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-(9-bromo-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-2-yl)methanol;3-(9-chloro-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;5-phenyl-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline is sourced from PubChem (CID 160597998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).