2-[2-[[(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]methylamino]ethoxy]ethanol;3-[[(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]methylamino]propan-1-ol;2-[(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]acetonitrile;N-[2-[[(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]methylamino]ethyl]acetamide;[(2R,4aS,5R,10bS)-7,9-difluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-7,9-difluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;methane

C129H149Br2Cl2F8N11O12 — CID 159666675

IUPAC2-[2-[[(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]methylamino]ethoxy]ethanol;3-[[(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]methylamino]propan-1-ol;2-[(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]acetonitrile;N-[2-[[(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]methylamino]ethyl]acetamide;[(2R,4aS,5R,10bS)-7,9-difluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-7,9-difluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;methane
SMILESC.C.C.CC(=O)NCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)cc(F)c1N[C@H]2c1ccccc1.N#CC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)cc(F)c1N[C@H]2c1ccccc1.OCCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Br)cc(F)c1N[C@H]2c1ccccc1.OCCOCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Br)cc(F)c1N[C@H]2c1ccccc1.OC[C@@H]1CC[C@@H]2[C@@H](c3ccccc3)Nc3c(F)cc(F)cc3[C@@H]2O1.OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(F)cc(F)c1N[C@H]2c1ccccc1
InChIInChI=1S/C23H28BrFN2O3.C23H27ClFN3O2.C22H26BrFN2O2.C20H18ClFN2O.2C19H19F2NO2.3CH4/c24-16-12-19-22(20(25)13-16)27-21(15-4-2-1-3-5-15)18-7-6-17(30-23(18)19)14-26-8-10-29-11-9-28;1-14(29)27-10-9-26-13-17-7-8-18-21(15-5-3-2-4-6-15)28-22-19(23(18)30-17)11-16(24)12-20(22)25;23-15-11-18-21(19(24)12-15)26-20(14-5-2-1-3-6-14)17-8-7-16(28-22(17)18)13-25-9-4-10-27;21-13-10-16-19(17(22)11-13)24-18(12-4-2-1-3-5-12)15-7-6-14(8-9-23)25-20(15)16;2*20-12-8-15-18(16(21)9-12)22-17(11-4-2-1-3-5-11)14-7-6-13(10-23)24-19(14)15;;;/h1-5,12-13,17-18,21,23,26-28H,6-11,14H2;2-6,11-12,17-18,21,23,26,28H,7-10,13H2,1H3,(H,27,29);1-3,5-6,11-12,16-17,20,22,25-27H,4,7-10,13H2;1-5,10-11,14-15,18,20,24H,6-8H2;2*1-5,8-9,13-14,17,19,22-23H,6-7,10H2;3*1H4/t2*17-,18+,21+,23+;16-,17+,20+,22+;14-,15+,18+,20+;2*13-,14+,17+,19+;;;/m111110.../s1
InChIKeyMTMLHFDUYFLSLK-RDRMNQDJSA-N
MW2428.37 g/mol
LogP28.19
Rot. Bonds26

About 2-[2-[[(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]methylamino]ethoxy]ethanol;3-[[(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]methylamino]propan-1-ol;2-[(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]acetonitrile;N-[2-[[(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]methylamino]ethyl]acetamide;[(2R,4aS,5R,10bS)-7,9-difluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-7,9-difluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;methane

2-[2-[[(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]methylamino]ethoxy]ethanol;3-[[(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]methylamino]propan-1-ol;2-[(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]acetonitrile;N-[2-[[(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]methylamino]ethyl]acetamide;[(2R,4aS,5R,10bS)-7,9-difluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-7,9-difluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;methane (PubChem CID 159666675) has the molecular formula C129H149Br2Cl2F8N11O12 and a molecular weight of 2428.37 g/mol. Its IUPAC name is 2-[2-[[(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]methylamino]ethoxy]ethanol;3-[[(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]methylamino]propan-1-ol;2-[(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]acetonitrile;N-[2-[[(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]methylamino]ethyl]acetamide;[(2R,4aS,5R,10bS)-7,9-difluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-7,9-difluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;methane.

Molecular Properties

Compound Name2-[2-[[(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]methylamino]ethoxy]ethanol;3-[[(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]methylamino]propan-1-ol;2-[(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]acetonitrile;N-[2-[[(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]methylamino]ethyl]acetamide;[(2R,4aS,5R,10bS)-7,9-difluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-7,9-difluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;methane
PubChem CID159666675
Molecular FormulaC129H149Br2Cl2F8N11O12
Molecular Weight2428.37 g/mol
Exact Mass2423.90
IUPAC Name2-[2-[[(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]methylamino]ethoxy]ethanol;3-[[(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]methylamino]propan-1-ol;2-[(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]acetonitrile;N-[2-[[(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]methylamino]ethyl]acetamide;[(2R,4aS,5R,10bS)-7,9-difluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-7,9-difluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;methane
SMILESC.C.C.CC(=O)NCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)cc(F)c1N[C@H]2c1ccccc1.N#CC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)cc(F)c1N[C@H]2c1ccccc1.OCCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Br)cc(F)c1N[C@H]2c1ccccc1.OCCOCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Br)cc(F)c1N[C@H]2c1ccccc1.OC[C@@H]1CC[C@@H]2[C@@H](c3ccccc3)Nc3c(F)cc(F)cc3[C@@H]2O1.OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(F)cc(F)c1N[C@H]2c1ccccc1
InChIInChI=1S/C23H28BrFN2O3.C23H27ClFN3O2.C22H26BrFN2O2.C20H18ClFN2O.2C19H19F2NO2.3CH4/c24-16-12-19-22(20(25)13-16)27-21(15-4-2-1-3-5-15)18-7-6-17(30-23(18)19)14-26-8-10-29-11-9-28;1-14(29)27-10-9-26-13-17-7-8-18-21(15-5-3-2-4-6-15)28-22-19(23(18)30-17)11-16(24)12-20(22)25;23-15-11-18-21(19(24)12-15)26-20(14-5-2-1-3-6-14)17-8-7-16(28-22(17)18)13-25-9-4-10-27;21-13-10-16-19(17(22)11-13)24-18(12-4-2-1-3-5-12)15-7-6-14(8-9-23)25-20(15)16;2*20-12-8-15-18(16(21)9-12)22-17(11-4-2-1-3-5-11)14-7-6-13(10-23)24-19(14)15;;;/h1-5,12-13,17-18,21,23,26-28H,6-11,14H2;2-6,11-12,17-18,21,23,26,28H,7-10,13H2,1H3,(H,27,29);1-3,5-6,11-12,16-17,20,22,25-27H,4,7-10,13H2;1-5,10-11,14-15,18,20,24H,6-8H2;2*1-5,8-9,13-14,17,19,22-23H,6-7,10H2;3*1H4/t2*17-,18+,21+,23+;16-,17+,20+,22+;14-,15+,18+,20+;2*13-,14+,17+,19+;;;/m111110.../s1
InChIKeyMTMLHFDUYFLSLK-RDRMNQDJSA-N
XLogP28.19
TPSA306.69 Ų
H-Bond Donors14
H-Bond Acceptors22
Rotatable Bonds26
Heavy Atoms164
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002428.37
LogP ≤ 528.19
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[[(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]methylamino]ethoxy]ethanol;3-[[(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]methylamino]propan-1-ol;2-[(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]acetonitrile;N-[2-[[(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]methylamino]ethyl]acetamide;[(2R,4aS,5R,10bS)-7,9-difluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-7,9-difluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(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]methylamino]ethoxy]ethanol;3-[[(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]methylamino]propan-1-ol;2-[(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]acetonitrile;N-[2-[[(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]methylamino]ethyl]acetamide;[(2R,4aS,5R,10bS)-7,9-difluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-7,9-difluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;methane?
The IUPAC name of 2-[2-[[(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]methylamino]ethoxy]ethanol;3-[[(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]methylamino]propan-1-ol;2-[(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]acetonitrile;N-[2-[[(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]methylamino]ethyl]acetamide;[(2R,4aS,5R,10bS)-7,9-difluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-7,9-difluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;methane (CID 159666675) is 2-[2-[[(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]methylamino]ethoxy]ethanol;3-[[(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]methylamino]propan-1-ol;2-[(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]acetonitrile;N-[2-[[(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]methylamino]ethyl]acetamide;[(2R,4aS,5R,10bS)-7,9-difluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-7,9-difluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;methane.
What is the SMILES notation for 2-[2-[[(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]methylamino]ethoxy]ethanol;3-[[(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]methylamino]propan-1-ol;2-[(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]acetonitrile;N-[2-[[(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]methylamino]ethyl]acetamide;[(2R,4aS,5R,10bS)-7,9-difluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-7,9-difluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;methane?
The canonical SMILES for 2-[2-[[(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]methylamino]ethoxy]ethanol;3-[[(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]methylamino]propan-1-ol;2-[(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]acetonitrile;N-[2-[[(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]methylamino]ethyl]acetamide;[(2R,4aS,5R,10bS)-7,9-difluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-7,9-difluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;methane is C.C.C.CC(=O)NCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)cc(F)c1N[C@H]2c1ccccc1.N#CC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)cc(F)c1N[C@H]2c1ccccc1.OCCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Br)cc(F)c1N[C@H]2c1ccccc1.OCCOCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Br)cc(F)c1N[C@H]2c1ccccc1.OC[C@@H]1CC[C@@H]2[C@@H](c3ccccc3)Nc3c(F)cc(F)cc3[C@@H]2O1.OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(F)cc(F)c1N[C@H]2c1ccccc1.
What is the InChIKey of 2-[2-[[(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]methylamino]ethoxy]ethanol;3-[[(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]methylamino]propan-1-ol;2-[(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]acetonitrile;N-[2-[[(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]methylamino]ethyl]acetamide;[(2R,4aS,5R,10bS)-7,9-difluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-7,9-difluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;methane?
The InChIKey is MTMLHFDUYFLSLK-RDRMNQDJSA-N. The full InChI is InChI=1S/C23H28BrFN2O3.C23H27ClFN3O2.C22H26BrFN2O2.C20H18ClFN2O.2C19H19F2NO2.3CH4/c24-16-12-19-22(20(25)13-16)27-21(15-4-2-1-3-5-15)18-7-6-17(30-23(18)19)14-26-8-10-29-11-9-28;1-14(29)27-10-9-26-13-17-7-8-18-21(15-5-3-2-4-6-15)28-22-19(23(18)30-17)11-16(24)12-20(22)25;23-15-11-18-21(19(24)12-15)26-20(14-5-2-1-3-6-14)17-8-7-16(28-22(17)18)13-25-9-4-10-27;21-13-10-16-19(17(22)11-13)24-18(12-4-2-1-3-5-12)15-7-6-14(8-9-23)25-20(15)16;2*20-12-8-15-18(16(21)9-12)22-17(11-4-2-1-3-5-11)14-7-6-13(10-23)24-19(14)15;;;/h1-5,12-13,17-18,21,23,26-28H,6-11,14H2;2-6,11-12,17-18,21,23,26,28H,7-10,13H2,1H3,(H,27,29);1-3,5-6,11-12,16-17,20,22,25-27H,4,7-10,13H2;1-5,10-11,14-15,18,20,24H,6-8H2;2*1-5,8-9,13-14,17,19,22-23H,6-7,10H2;3*1H4/t2*17-,18+,21+,23+;16-,17+,20+,22+;14-,15+,18+,20+;2*13-,14+,17+,19+;;;/m111110.../s1.
What are the key properties of 2-[2-[[(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]methylamino]ethoxy]ethanol;3-[[(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]methylamino]propan-1-ol;2-[(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]acetonitrile;N-[2-[[(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]methylamino]ethyl]acetamide;[(2R,4aS,5R,10bS)-7,9-difluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-7,9-difluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;methane?
2-[2-[[(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]methylamino]ethoxy]ethanol;3-[[(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]methylamino]propan-1-ol;2-[(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]acetonitrile;N-[2-[[(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]methylamino]ethyl]acetamide;[(2R,4aS,5R,10bS)-7,9-difluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-7,9-difluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;methane has a molecular weight of 2428.37 g/mol, XLogP of 28.19, 26 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(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]methylamino]ethoxy]ethanol;3-[[(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]methylamino]propan-1-ol;2-[(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]acetonitrile;N-[2-[[(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]methylamino]ethyl]acetamide;[(2R,4aS,5R,10bS)-7,9-difluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-7,9-difluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;methane is sourced from PubChem (CID 159666675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).