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

C117H129ClF4N6O12S — CID 157496917

IUPAC(4aS,5S,10bR)-5-(2-chlorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(3aS,4S,9bR)-8-propan-2-yl-4-thiophen-3-yl-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline;9-tert-butyl-5-(2,3-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;8-ethyl-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline;5-(4-fluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline
SMILESCC(C)(C)c1ccc2c(c1)C1OCCOC1C(c1cccc(F)c1F)N2.CC(C)c1ccc2c(c1)C1OCCOC1C(c1ccc(F)cc1)N2.CC(C)c1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1ccccc1Cl)N2.CC(C)c1ccc2c(c1)[C@H]1OCO[C@H]1[C@H](c1ccsc1)N2.CCCCc1ccc2c(c1)C1OCCOC1C(c1ccccc1)N2.CCc1ccc2c(c1)C1OCOC1C(c1ccccc1F)N2
InChIInChI=1S/C21H23F2NO2.C21H25NO2.C20H22ClNO2.C20H22FNO2.C18H18FNO2.C17H19NO2S/c1-21(2,3)12-7-8-16-14(11-12)19-20(26-10-9-25-19)18(24-16)13-5-4-6-15(22)17(13)23;1-2-3-7-15-10-11-18-17(14-15)20-21(24-13-12-23-20)19(22-18)16-8-5-4-6-9-16;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;1-12(2)14-5-8-17-16(11-14)19-20(24-10-9-23-19)18(22-17)13-3-6-15(21)7-4-13;1-2-11-7-8-15-13(9-11)17-18(22-10-21-17)16(20-15)12-5-3-4-6-14(12)19;1-10(2)11-3-4-14-13(7-11)16-17(20-9-19-16)15(18-14)12-5-6-21-8-12/h4-8,11,18-20,24H,9-10H2,1-3H3;4-6,8-11,14,19-22H,2-3,7,12-13H2,1H3;2*3-8,11-12,18-20,22H,9-10H2,1-2H3;3-9,16-18,20H,2,10H2,1H3;3-8,10,15-18H,9H2,1-2H3/t;;18-,19+,20-;;;15-,16+,17-/m..0..0/s1
InChIKeyBXYFLSWKMOGAKG-QNZAMINCSA-N
MW1954.86 g/mol
LogP27.62
Rot. Bonds13

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

(4aS,5S,10bR)-5-(2-chlorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(3aS,4S,9bR)-8-propan-2-yl-4-thiophen-3-yl-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline;9-tert-butyl-5-(2,3-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;8-ethyl-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline;5-(4-fluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline (PubChem CID 157496917) has the molecular formula C117H129ClF4N6O12S and a molecular weight of 1954.86 g/mol. Its IUPAC name is (4aS,5S,10bR)-5-(2-chlorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(3aS,4S,9bR)-8-propan-2-yl-4-thiophen-3-yl-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline;9-tert-butyl-5-(2,3-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;8-ethyl-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline;5-(4-fluorophenyl)-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)-5-(2-chlorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(3aS,4S,9bR)-8-propan-2-yl-4-thiophen-3-yl-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline;9-tert-butyl-5-(2,3-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;8-ethyl-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline;5-(4-fluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline
PubChem CID157496917
Molecular FormulaC117H129ClF4N6O12S
Molecular Weight1954.86 g/mol
Exact Mass1952.90
IUPAC Name(4aS,5S,10bR)-5-(2-chlorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(3aS,4S,9bR)-8-propan-2-yl-4-thiophen-3-yl-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline;9-tert-butyl-5-(2,3-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;8-ethyl-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline;5-(4-fluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline
SMILESCC(C)(C)c1ccc2c(c1)C1OCCOC1C(c1cccc(F)c1F)N2.CC(C)c1ccc2c(c1)C1OCCOC1C(c1ccc(F)cc1)N2.CC(C)c1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1ccccc1Cl)N2.CC(C)c1ccc2c(c1)[C@H]1OCO[C@H]1[C@H](c1ccsc1)N2.CCCCc1ccc2c(c1)C1OCCOC1C(c1ccccc1)N2.CCc1ccc2c(c1)C1OCOC1C(c1ccccc1F)N2
InChIInChI=1S/C21H23F2NO2.C21H25NO2.C20H22ClNO2.C20H22FNO2.C18H18FNO2.C17H19NO2S/c1-21(2,3)12-7-8-16-14(11-12)19-20(26-10-9-25-19)18(24-16)13-5-4-6-15(22)17(13)23;1-2-3-7-15-10-11-18-17(14-15)20-21(24-13-12-23-20)19(22-18)16-8-5-4-6-9-16;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;1-12(2)14-5-8-17-16(11-14)19-20(24-10-9-23-19)18(22-17)13-3-6-15(21)7-4-13;1-2-11-7-8-15-13(9-11)17-18(22-10-21-17)16(20-15)12-5-3-4-6-14(12)19;1-10(2)11-3-4-14-13(7-11)16-17(20-9-19-16)15(18-14)12-5-6-21-8-12/h4-8,11,18-20,24H,9-10H2,1-3H3;4-6,8-11,14,19-22H,2-3,7,12-13H2,1H3;2*3-8,11-12,18-20,22H,9-10H2,1-2H3;3-9,16-18,20H,2,10H2,1H3;3-8,10,15-18H,9H2,1-2H3/t;;18-,19+,20-;;;15-,16+,17-/m..0..0/s1
InChIKeyBXYFLSWKMOGAKG-QNZAMINCSA-N
XLogP27.62
TPSA182.94 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001954.86
LogP ≤ 527.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze (4aS,5S,10bR)-5-(2-chlorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(3aS,4S,9bR)-8-propan-2-yl-4-thiophen-3-yl-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline;9-tert-butyl-5-(2,3-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;8-ethyl-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline;5-(4-fluorophenyl)-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)-5-(2-chlorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(3aS,4S,9bR)-8-propan-2-yl-4-thiophen-3-yl-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline;9-tert-butyl-5-(2,3-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;8-ethyl-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline;5-(4-fluorophenyl)-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)-5-(2-chlorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(3aS,4S,9bR)-8-propan-2-yl-4-thiophen-3-yl-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline;9-tert-butyl-5-(2,3-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;8-ethyl-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline;5-(4-fluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline (CID 157496917) is (4aS,5S,10bR)-5-(2-chlorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(3aS,4S,9bR)-8-propan-2-yl-4-thiophen-3-yl-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline;9-tert-butyl-5-(2,3-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;8-ethyl-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline;5-(4-fluorophenyl)-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)-5-(2-chlorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(3aS,4S,9bR)-8-propan-2-yl-4-thiophen-3-yl-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline;9-tert-butyl-5-(2,3-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;8-ethyl-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline;5-(4-fluorophenyl)-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)-5-(2-chlorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(3aS,4S,9bR)-8-propan-2-yl-4-thiophen-3-yl-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline;9-tert-butyl-5-(2,3-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;8-ethyl-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline;5-(4-fluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline is CC(C)(C)c1ccc2c(c1)C1OCCOC1C(c1cccc(F)c1F)N2.CC(C)c1ccc2c(c1)C1OCCOC1C(c1ccc(F)cc1)N2.CC(C)c1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1ccccc1Cl)N2.CC(C)c1ccc2c(c1)[C@H]1OCO[C@H]1[C@H](c1ccsc1)N2.CCCCc1ccc2c(c1)C1OCCOC1C(c1ccccc1)N2.CCc1ccc2c(c1)C1OCOC1C(c1ccccc1F)N2.
What is the InChIKey of (4aS,5S,10bR)-5-(2-chlorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(3aS,4S,9bR)-8-propan-2-yl-4-thiophen-3-yl-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline;9-tert-butyl-5-(2,3-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;8-ethyl-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline;5-(4-fluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline?
The InChIKey is BXYFLSWKMOGAKG-QNZAMINCSA-N. The full InChI is InChI=1S/C21H23F2NO2.C21H25NO2.C20H22ClNO2.C20H22FNO2.C18H18FNO2.C17H19NO2S/c1-21(2,3)12-7-8-16-14(11-12)19-20(26-10-9-25-19)18(24-16)13-5-4-6-15(22)17(13)23;1-2-3-7-15-10-11-18-17(14-15)20-21(24-13-12-23-20)19(22-18)16-8-5-4-6-9-16;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;1-12(2)14-5-8-17-16(11-14)19-20(24-10-9-23-19)18(22-17)13-3-6-15(21)7-4-13;1-2-11-7-8-15-13(9-11)17-18(22-10-21-17)16(20-15)12-5-3-4-6-14(12)19;1-10(2)11-3-4-14-13(7-11)16-17(20-9-19-16)15(18-14)12-5-6-21-8-12/h4-8,11,18-20,24H,9-10H2,1-3H3;4-6,8-11,14,19-22H,2-3,7,12-13H2,1H3;2*3-8,11-12,18-20,22H,9-10H2,1-2H3;3-9,16-18,20H,2,10H2,1H3;3-8,10,15-18H,9H2,1-2H3/t;;18-,19+,20-;;;15-,16+,17-/m..0..0/s1.
What are the key properties of (4aS,5S,10bR)-5-(2-chlorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(3aS,4S,9bR)-8-propan-2-yl-4-thiophen-3-yl-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline;9-tert-butyl-5-(2,3-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;8-ethyl-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline;5-(4-fluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline?
(4aS,5S,10bR)-5-(2-chlorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(3aS,4S,9bR)-8-propan-2-yl-4-thiophen-3-yl-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline;9-tert-butyl-5-(2,3-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;8-ethyl-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline;5-(4-fluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline has a molecular weight of 1954.86 g/mol, XLogP of 27.62, 13 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,10bR)-5-(2-chlorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(3aS,4S,9bR)-8-propan-2-yl-4-thiophen-3-yl-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline;9-tert-butyl-5-(2,3-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;8-ethyl-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline;5-(4-fluorophenyl)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline is sourced from PubChem (CID 157496917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).