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

C118H119BrCl2F13N7O12 — CID 159419632

IUPAC1-[(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
SMILESCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Br)cc(F)c1N[C@H]2c1ccccc1.Cc1cc(F)c2c(c1)[C@H]1O[C@@H](CO)CC[C@H]1[C@H](c1ccc(O)c(F)c1)N2.OC[C@@H]1CC[C@@H]2[C@@H](c3ccccc3)Nc3c(F)cc(C(F)(F)F)cc3[C@@H]2O1.OC[C@@H]1CC[C@@H]2[C@@H](c3ccccc3)Nc3c(F)cc(Cl)cc3[C@@H]2O1.OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)cc(F)c1N[C@H]2c1ccccc1.OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)cc(F)c1N[C@H]2c1ccccc1
InChIInChI=1S/C20H22BrFN2O.2C20H19F4NO2.C20H21F2NO3.2C19H19ClFNO2/c1-23-11-14-7-8-15-18(12-5-3-2-4-6-12)24-19-16(20(15)25-14)9-13(21)10-17(19)22;2*21-16-9-12(20(22,23)24)8-15-18(16)25-17(11-4-2-1-3-5-11)14-7-6-13(10-26)27-19(14)15;1-10-6-14-19(16(22)7-10)23-18(11-2-5-17(25)15(21)8-11)13-4-3-12(9-24)26-20(13)14;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/h2-6,9-10,14-15,18,20,23-24H,7-8,11H2,1H3;2*1-5,8-9,13-14,17,19,25-26H,6-7,10H2;2,5-8,12-13,18,20,23-25H,3-4,9H2,1H3;2*1-5,8-9,13-14,17,19,22-23H,6-7,10H2/t14-,15+,18+,20+;2*13-,14+,17+,19+;12-,13+,18+,20+;2*13-,14+,17+,19+/m110110/s1
InChIKeyLPPGUYIHZPYXQQ-GURPGTRYSA-N
MW2225.07 g/mol
LogP27.41
Rot. Bonds13

About 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

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 (PubChem CID 159419632) has the molecular formula C118H119BrCl2F13N7O12 and a molecular weight of 2225.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID159419632
Molecular FormulaC118H119BrCl2F13N7O12
Molecular Weight2225.07 g/mol
Exact Mass2221.73
IUPAC Name1-[(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
SMILESCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Br)cc(F)c1N[C@H]2c1ccccc1.Cc1cc(F)c2c(c1)[C@H]1O[C@@H](CO)CC[C@H]1[C@H](c1ccc(O)c(F)c1)N2.OC[C@@H]1CC[C@@H]2[C@@H](c3ccccc3)Nc3c(F)cc(C(F)(F)F)cc3[C@@H]2O1.OC[C@@H]1CC[C@@H]2[C@@H](c3ccccc3)Nc3c(F)cc(Cl)cc3[C@@H]2O1.OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)cc(F)c1N[C@H]2c1ccccc1.OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)cc(F)c1N[C@H]2c1ccccc1
InChIInChI=1S/C20H22BrFN2O.2C20H19F4NO2.C20H21F2NO3.2C19H19ClFNO2/c1-23-11-14-7-8-15-18(12-5-3-2-4-6-12)24-19-16(20(15)25-14)9-13(21)10-17(19)22;2*21-16-9-12(20(22,23)24)8-15-18(16)25-17(11-4-2-1-3-5-11)14-7-6-13(10-26)27-19(14)15;1-10-6-14-19(16(22)7-10)23-18(11-2-5-17(25)15(21)8-11)13-4-3-12(9-24)26-20(13)14;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/h2-6,9-10,14-15,18,20,23-24H,7-8,11H2,1H3;2*1-5,8-9,13-14,17,19,25-26H,6-7,10H2;2,5-8,12-13,18,20,23-25H,3-4,9H2,1H3;2*1-5,8-9,13-14,17,19,22-23H,6-7,10H2/t14-,15+,18+,20+;2*13-,14+,17+,19+;12-,13+,18+,20+;2*13-,14+,17+,19+/m110110/s1
InChIKeyLPPGUYIHZPYXQQ-GURPGTRYSA-N
XLogP27.41
TPSA260.97 Ų
H-Bond Donors13
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms153
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002225.07
LogP ≤ 527.41
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1019

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Br)cc(F)c1N[C@H]2c1ccccc1.Cc1cc(F)c2c(c1)[C@H]1O[C@@H](CO)CC[C@H]1[C@H](c1ccc(O)c(F)c1)N2.OC[C@@H]1CC[C@@H]2[C@@H](c3ccccc3)Nc3c(F)cc(C(F)(F)F)cc3[C@@H]2O1.OC[C@@H]1CC[C@@H]2[C@@H](c3ccccc3)Nc3c(F)cc(Cl)cc3[C@@H]2O1.OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)cc(F)c1N[C@H]2c1ccccc1.OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)cc(F)c1N[C@H]2c1ccccc1.
What is the InChIKey of 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?
The InChIKey is LPPGUYIHZPYXQQ-GURPGTRYSA-N. The full InChI is InChI=1S/C20H22BrFN2O.2C20H19F4NO2.C20H21F2NO3.2C19H19ClFNO2/c1-23-11-14-7-8-15-18(12-5-3-2-4-6-12)24-19-16(20(15)25-14)9-13(21)10-17(19)22;2*21-16-9-12(20(22,23)24)8-15-18(16)25-17(11-4-2-1-3-5-11)14-7-6-13(10-26)27-19(14)15;1-10-6-14-19(16(22)7-10)23-18(11-2-5-17(25)15(21)8-11)13-4-3-12(9-24)26-20(13)14;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/h2-6,9-10,14-15,18,20,23-24H,7-8,11H2,1H3;2*1-5,8-9,13-14,17,19,25-26H,6-7,10H2;2,5-8,12-13,18,20,23-25H,3-4,9H2,1H3;2*1-5,8-9,13-14,17,19,22-23H,6-7,10H2/t14-,15+,18+,20+;2*13-,14+,17+,19+;12-,13+,18+,20+;2*13-,14+,17+,19+/m110110/s1.
What are the key properties of 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?
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 has a molecular weight of 2225.07 g/mol, XLogP of 27.41, 13 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159419632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).