4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2,6-dibromophenol;4-[(4aR,5R,10bS)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;4-[(4aS,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;(4aS,5S,10bR)-9-tert-butyl-5-(3-fluoro-4-methoxyphenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;4-[(4aS,5S,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;4-[(4aS,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;dihydrochloride

C121H130Br2Cl2F10N6O18 — CID 158006163

IUPAC4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2,6-dibromophenol;4-[(4aR,5R,10bS)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;4-[(4aS,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;(4aS,5S,10bR)-9-tert-butyl-5-(3-fluoro-4-methoxyphenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;4-[(4aS,5S,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;4-[(4aS,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;dihydrochloride
SMILESCC(C)(C)c1ccc2c(c1)[C@@H]1OCCO[C@@H]1[C@@H](c1ccc(O)c(F)c1)N2.CC(C)(C)c1ccc2c(c1)[C@H]1OCCO[C@H]1C(c1ccc(O)c(F)c1)N2.CC(C)(C)c1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1cc(Br)c(O)c(Br)c1)N2.COc1ccc([C@@H]2Nc3ccc(C(C)(C)C)cc3[C@H]3OCCO[C@H]32)cc1F.Cl.Cl.Oc1ccc(C2Nc3ccc(C(F)(F)F)cc3[C@H]3OCCO[C@@H]23)cc1.Oc1ccc([C@@H]2Nc3ccc(C(F)(F)F)cc3[C@H]3OCCO[C@H]32)cc1F
InChIInChI=1S/C22H26FNO3.C21H23Br2NO3.2C21H24FNO3.C18H15F4NO3.C18H16F3NO3.2ClH/c1-22(2,3)14-6-7-17-15(12-14)20-21(27-10-9-26-20)19(24-17)13-5-8-18(25-4)16(23)11-13;1-21(2,3)12-4-5-16-13(10-12)19-20(27-7-6-26-19)17(24-16)11-8-14(22)18(25)15(23)9-11;2*1-21(2,3)13-5-6-16-14(11-13)19-20(26-9-8-25-19)18(23-16)12-4-7-17(24)15(22)10-12;19-12-7-9(1-4-14(12)24)15-17-16(25-5-6-26-17)11-8-10(18(20,21)22)2-3-13(11)23-15;19-18(20,21)11-3-6-14-13(9-11)16-17(25-8-7-24-16)15(22-14)10-1-4-12(23)5-2-10;;/h5-8,11-12,19-21,24H,9-10H2,1-4H3;4-5,8-10,17,19-20,24-25H,6-7H2,1-3H3;2*4-7,10-11,18-20,23-24H,8-9H2,1-3H3;1-4,7-8,15-17,23-24H,5-6H2;1-6,9,15-17,22-23H,7-8H2;2*1H/t19-,20+,21-;17-,19+,20-;18?,19-,20+;18-,19+,20-;15-,16+,17-;15?,16-,17+;;/m001101../s1
InChIKeyCRJSHOLJNQZQPP-PUUCTHROSA-N
MW2377.09 g/mol
LogP28.55
Rot. Bonds7

About 4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2,6-dibromophenol;4-[(4aR,5R,10bS)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;4-[(4aS,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;(4aS,5S,10bR)-9-tert-butyl-5-(3-fluoro-4-methoxyphenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;4-[(4aS,5S,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;4-[(4aS,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;dihydrochloride

4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2,6-dibromophenol;4-[(4aR,5R,10bS)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;4-[(4aS,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;(4aS,5S,10bR)-9-tert-butyl-5-(3-fluoro-4-methoxyphenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;4-[(4aS,5S,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;4-[(4aS,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;dihydrochloride (PubChem CID 158006163) has the molecular formula C121H130Br2Cl2F10N6O18 and a molecular weight of 2377.09 g/mol. Its IUPAC name is 4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2,6-dibromophenol;4-[(4aR,5R,10bS)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;4-[(4aS,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;(4aS,5S,10bR)-9-tert-butyl-5-(3-fluoro-4-methoxyphenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;4-[(4aS,5S,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;4-[(4aS,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;dihydrochloride.

Molecular Properties

Compound Name4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2,6-dibromophenol;4-[(4aR,5R,10bS)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;4-[(4aS,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;(4aS,5S,10bR)-9-tert-butyl-5-(3-fluoro-4-methoxyphenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;4-[(4aS,5S,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;4-[(4aS,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;dihydrochloride
PubChem CID158006163
Molecular FormulaC121H130Br2Cl2F10N6O18
Molecular Weight2377.09 g/mol
Exact Mass2372.70
IUPAC Name4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2,6-dibromophenol;4-[(4aR,5R,10bS)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;4-[(4aS,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;(4aS,5S,10bR)-9-tert-butyl-5-(3-fluoro-4-methoxyphenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;4-[(4aS,5S,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;4-[(4aS,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;dihydrochloride
SMILESCC(C)(C)c1ccc2c(c1)[C@@H]1OCCO[C@@H]1[C@@H](c1ccc(O)c(F)c1)N2.CC(C)(C)c1ccc2c(c1)[C@H]1OCCO[C@H]1C(c1ccc(O)c(F)c1)N2.CC(C)(C)c1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1cc(Br)c(O)c(Br)c1)N2.COc1ccc([C@@H]2Nc3ccc(C(C)(C)C)cc3[C@H]3OCCO[C@H]32)cc1F.Cl.Cl.Oc1ccc(C2Nc3ccc(C(F)(F)F)cc3[C@H]3OCCO[C@@H]23)cc1.Oc1ccc([C@@H]2Nc3ccc(C(F)(F)F)cc3[C@H]3OCCO[C@H]32)cc1F
InChIInChI=1S/C22H26FNO3.C21H23Br2NO3.2C21H24FNO3.C18H15F4NO3.C18H16F3NO3.2ClH/c1-22(2,3)14-6-7-17-15(12-14)20-21(27-10-9-26-20)19(24-17)13-5-8-18(25-4)16(23)11-13;1-21(2,3)12-4-5-16-13(10-12)19-20(27-7-6-26-19)17(24-16)11-8-14(22)18(25)15(23)9-11;2*1-21(2,3)13-5-6-16-14(11-13)19-20(26-9-8-25-19)18(23-16)12-4-7-17(24)15(22)10-12;19-12-7-9(1-4-14(12)24)15-17-16(25-5-6-26-17)11-8-10(18(20,21)22)2-3-13(11)23-15;19-18(20,21)11-3-6-14-13(9-11)16-17(25-8-7-24-16)15(22-14)10-1-4-12(23)5-2-10;;/h5-8,11-12,19-21,24H,9-10H2,1-4H3;4-5,8-10,17,19-20,24-25H,6-7H2,1-3H3;2*4-7,10-11,18-20,23-24H,8-9H2,1-3H3;1-4,7-8,15-17,23-24H,5-6H2;1-6,9,15-17,22-23H,7-8H2;2*1H/t19-,20+,21-;17-,19+,20-;18?,19-,20+;18-,19+,20-;15-,16+,17-;15?,16-,17+;;/m001101../s1
InChIKeyCRJSHOLJNQZQPP-PUUCTHROSA-N
XLogP28.55
TPSA293.32 Ų
H-Bond Donors11
H-Bond Acceptors24
Rotatable Bonds7
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002377.09
LogP ≤ 528.55
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1024

Analyze 4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2,6-dibromophenol;4-[(4aR,5R,10bS)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;4-[(4aS,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;(4aS,5S,10bR)-9-tert-butyl-5-(3-fluoro-4-methoxyphenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;4-[(4aS,5S,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;4-[(4aS,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;dihydrochloride with MolForge

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Related Compounds

3-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-ethyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-[(4aS,5S,10bR)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;4-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;3-[9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol
CID 157256123
4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;4-(9-tert-butyl-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]quinoline;3-[9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol
CID 158969583
1-[(2R,4aS,5R,10bS)-9-bromo-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;4-[(2R,4aS,5R,10bS)-7-fluoro-2-(hydroxymethyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol;[(2S,4aR,5S,10bR)-7-fluoro-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5R,10bS)-7-fluoro-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
CID 159419632
3-[(4aS,5R,10bS)-9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;[(4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;3-[(4aS,5R,10bS)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;3-(9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methanol;5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 161619741

Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2,6-dibromophenol;4-[(4aR,5R,10bS)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;4-[(4aS,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;(4aS,5S,10bR)-9-tert-butyl-5-(3-fluoro-4-methoxyphenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;4-[(4aS,5S,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;4-[(4aS,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;dihydrochloride?
The IUPAC name of 4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2,6-dibromophenol;4-[(4aR,5R,10bS)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;4-[(4aS,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;(4aS,5S,10bR)-9-tert-butyl-5-(3-fluoro-4-methoxyphenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;4-[(4aS,5S,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;4-[(4aS,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;dihydrochloride (CID 158006163) is 4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2,6-dibromophenol;4-[(4aR,5R,10bS)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;4-[(4aS,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;(4aS,5S,10bR)-9-tert-butyl-5-(3-fluoro-4-methoxyphenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;4-[(4aS,5S,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;4-[(4aS,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;dihydrochloride.
What is the SMILES notation for 4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2,6-dibromophenol;4-[(4aR,5R,10bS)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;4-[(4aS,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;(4aS,5S,10bR)-9-tert-butyl-5-(3-fluoro-4-methoxyphenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;4-[(4aS,5S,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;4-[(4aS,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;dihydrochloride?
The canonical SMILES for 4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2,6-dibromophenol;4-[(4aR,5R,10bS)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;4-[(4aS,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;(4aS,5S,10bR)-9-tert-butyl-5-(3-fluoro-4-methoxyphenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;4-[(4aS,5S,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;4-[(4aS,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;dihydrochloride is CC(C)(C)c1ccc2c(c1)[C@@H]1OCCO[C@@H]1[C@@H](c1ccc(O)c(F)c1)N2.CC(C)(C)c1ccc2c(c1)[C@H]1OCCO[C@H]1C(c1ccc(O)c(F)c1)N2.CC(C)(C)c1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1cc(Br)c(O)c(Br)c1)N2.COc1ccc([C@@H]2Nc3ccc(C(C)(C)C)cc3[C@H]3OCCO[C@H]32)cc1F.Cl.Cl.Oc1ccc(C2Nc3ccc(C(F)(F)F)cc3[C@H]3OCCO[C@@H]23)cc1.Oc1ccc([C@@H]2Nc3ccc(C(F)(F)F)cc3[C@H]3OCCO[C@H]32)cc1F.
What is the InChIKey of 4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2,6-dibromophenol;4-[(4aR,5R,10bS)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;4-[(4aS,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;(4aS,5S,10bR)-9-tert-butyl-5-(3-fluoro-4-methoxyphenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;4-[(4aS,5S,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;4-[(4aS,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;dihydrochloride?
The InChIKey is CRJSHOLJNQZQPP-PUUCTHROSA-N. The full InChI is InChI=1S/C22H26FNO3.C21H23Br2NO3.2C21H24FNO3.C18H15F4NO3.C18H16F3NO3.2ClH/c1-22(2,3)14-6-7-17-15(12-14)20-21(27-10-9-26-20)19(24-17)13-5-8-18(25-4)16(23)11-13;1-21(2,3)12-4-5-16-13(10-12)19-20(27-7-6-26-19)17(24-16)11-8-14(22)18(25)15(23)9-11;2*1-21(2,3)13-5-6-16-14(11-13)19-20(26-9-8-25-19)18(23-16)12-4-7-17(24)15(22)10-12;19-12-7-9(1-4-14(12)24)15-17-16(25-5-6-26-17)11-8-10(18(20,21)22)2-3-13(11)23-15;19-18(20,21)11-3-6-14-13(9-11)16-17(25-8-7-24-16)15(22-14)10-1-4-12(23)5-2-10;;/h5-8,11-12,19-21,24H,9-10H2,1-4H3;4-5,8-10,17,19-20,24-25H,6-7H2,1-3H3;2*4-7,10-11,18-20,23-24H,8-9H2,1-3H3;1-4,7-8,15-17,23-24H,5-6H2;1-6,9,15-17,22-23H,7-8H2;2*1H/t19-,20+,21-;17-,19+,20-;18?,19-,20+;18-,19+,20-;15-,16+,17-;15?,16-,17+;;/m001101../s1.
What are the key properties of 4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2,6-dibromophenol;4-[(4aR,5R,10bS)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;4-[(4aS,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;(4aS,5S,10bR)-9-tert-butyl-5-(3-fluoro-4-methoxyphenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;4-[(4aS,5S,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;4-[(4aS,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;dihydrochloride?
4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2,6-dibromophenol;4-[(4aR,5R,10bS)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;4-[(4aS,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;(4aS,5S,10bR)-9-tert-butyl-5-(3-fluoro-4-methoxyphenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;4-[(4aS,5S,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;4-[(4aS,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;dihydrochloride has a molecular weight of 2377.09 g/mol, XLogP of 28.55, 7 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2,6-dibromophenol;4-[(4aR,5R,10bS)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;4-[(4aS,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;(4aS,5S,10bR)-9-tert-butyl-5-(3-fluoro-4-methoxyphenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;4-[(4aS,5S,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;4-[(4aS,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;dihydrochloride is sourced from PubChem (CID 158006163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).