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]methyl-ethylamino]ethanol;[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]methyl]pyrrolidin-2-yl]methanol;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]ethanamine;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]acetic acid;[1-[[(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]methyl]piperidin-4-yl]methanol;methane

C116H142Br2Cl3F5N10O10 — CID 158303380

About 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]methyl-ethylamino]ethanol;[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]methyl]pyrrolidin-2-yl]methanol;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]ethanamine;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]acetic acid;[1-[[(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]methyl]piperidin-4-yl]methanol;methane

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]methyl-ethylamino]ethanol;[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]methyl]pyrrolidin-2-yl]methanol;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]ethanamine;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]acetic acid;[1-[[(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]methyl]piperidin-4-yl]methanol;methane (PubChem CID 158303380) has the molecular formula C116H142Br2Cl3F5N10O10 and a molecular weight of 2197.63 g/mol. Its IUPAC name is 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]methyl-ethylamino]ethanol;[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]methyl]pyrrolidin-2-yl]methanol;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]ethanamine;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]acetic acid;[1-[[(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]methyl]piperidin-4-yl]methanol;methane.

Molecular Properties

• Compound Name: 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]methyl-ethylamino]ethanol;[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]methyl]pyrrolidin-2-yl]methanol;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]ethanamine;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]acetic acid;[1-[[(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]methyl]piperidin-4-yl]methanol;methane
• PubChem CID: 158303380
• Molecular Formula: C116H142Br2Cl3F5N10O10
• Molecular Weight: 2197.63 g/mol
• Exact Mass: 2192.83
• IUPAC Name: 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]methyl-ethylamino]ethanol;[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]methyl]pyrrolidin-2-yl]methanol;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]ethanamine;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]acetic acid;[1-[[(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]methyl]piperidin-4-yl]methanol;methane
• SMILES: C.C.C.CCN(CCO)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(Br)cc(F)c1N[C@H]2c1ccccc1.NCC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)cc(F)c1N[C@H]2c1ccccc1.O=C(O)CNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)cc(F)c1N[C@H]2c1ccccc1.OCC1CCCN1C[C@H]1CC[C@@H]2[C@H](O1)c1cc(Br)cc(F)c1N[C@H]2c1ccccc1.OCC1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(Cl)cc(F)c2N[C@H]3c2ccccc2)CC1
• InChI: InChI=1S/C25H30ClFN2O2.C24H28BrFN2O2.C23H28BrFN2O2.C21H22ClFN2O3.C20H22ClFN2O.3CH4/c26-18-12-21-24(22(27)13-18)28-23(17-4-2-1-3-5-17)20-7-6-19(31-25(20)21)14-29-10-8-16(15-30)9-11-29;25-16-11-20-23(21(26)12-16)27-22(15-5-2-1-3-6-15)19-9-8-18(30-24(19)20)13-28-10-4-7-17(28)14-29;1-2-27(10-11-28)14-17-8-9-18-21(15-6-4-3-5-7-15)26-22-19(23(18)29-17)12-16(24)13-20(22)25;22-13-8-16-20(17(23)9-13)25-19(12-4-2-1-3-5-12)15-7-6-14(28-21(15)16)10-24-11-18(26)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;;;/h1-5,12-13,16,19-20,23,25,28,30H,6-11,14-15H2;1-3,5-6,11-12,17-19,22,24,27,29H,4,7-10,13-14H2;3-7,12-13,17-18,21,23,26,28H,2,8-11,14H2,1H3;1-5,8-9,14-15,19,21,24-25H,6-7,10-11H2,(H,26,27);1-5,10-11,14-15,18,20,24H,6-9,23H2;3*1H4/t19-,20+,23+,25+;17?,18-,19+,22+,24+;17-,18+,21+,23+;14-,15+,19+,21+;14-,15+,18+,20+;;;/m11111.../s1
• InChIKey: GMTRGYGFLMNXRK-JYBJIBRPSA-N
• XLogP: 26.04
• TPSA: 252.06 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2197.63
LogP ≤ 5	26.04
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 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]methyl-ethylamino]ethanol;[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]methyl]pyrrolidin-2-yl]methanol;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]ethanamine;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]acetic acid;[1-[[(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]methyl]piperidin-4-yl]methanol;methane?

The IUPAC name of 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]methyl-ethylamino]ethanol;[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]methyl]pyrrolidin-2-yl]methanol;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]ethanamine;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]acetic acid;[1-[[(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]methyl]piperidin-4-yl]methanol;methane (CID 158303380) is 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]methyl-ethylamino]ethanol;[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]methyl]pyrrolidin-2-yl]methanol;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]ethanamine;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]acetic acid;[1-[[(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]methyl]piperidin-4-yl]methanol;methane.

What is the SMILES notation for 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]methyl-ethylamino]ethanol;[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]methyl]pyrrolidin-2-yl]methanol;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]ethanamine;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]acetic acid;[1-[[(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]methyl]piperidin-4-yl]methanol;methane?

The canonical SMILES for 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]methyl-ethylamino]ethanol;[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]methyl]pyrrolidin-2-yl]methanol;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]ethanamine;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]acetic acid;[1-[[(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]methyl]piperidin-4-yl]methanol;methane is C.C.C.CCN(CCO)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(Br)cc(F)c1N[C@H]2c1ccccc1.NCC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)cc(F)c1N[C@H]2c1ccccc1.O=C(O)CNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)cc(F)c1N[C@H]2c1ccccc1.OCC1CCCN1C[C@H]1CC[C@@H]2[C@H](O1)c1cc(Br)cc(F)c1N[C@H]2c1ccccc1.OCC1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(Cl)cc(F)c2N[C@H]3c2ccccc2)CC1.

What is the InChIKey of 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]methyl-ethylamino]ethanol;[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]methyl]pyrrolidin-2-yl]methanol;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]ethanamine;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]acetic acid;[1-[[(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]methyl]piperidin-4-yl]methanol;methane?

The InChIKey is GMTRGYGFLMNXRK-JYBJIBRPSA-N. The full InChI is InChI=1S/C25H30ClFN2O2.C24H28BrFN2O2.C23H28BrFN2O2.C21H22ClFN2O3.C20H22ClFN2O.3CH4/c26-18-12-21-24(22(27)13-18)28-23(17-4-2-1-3-5-17)20-7-6-19(31-25(20)21)14-29-10-8-16(15-30)9-11-29;25-16-11-20-23(21(26)12-16)27-22(15-5-2-1-3-6-15)19-9-8-18(30-24(19)20)13-28-10-4-7-17(28)14-29;1-2-27(10-11-28)14-17-8-9-18-21(15-6-4-3-5-7-15)26-22-19(23(18)29-17)12-16(24)13-20(22)25;22-13-8-16-20(17(23)9-13)25-19(12-4-2-1-3-5-12)15-7-6-14(28-21(15)16)10-24-11-18(26)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;;;/h1-5,12-13,16,19-20,23,25,28,30H,6-11,14-15H2;1-3,5-6,11-12,17-19,22,24,27,29H,4,7-10,13-14H2;3-7,12-13,17-18,21,23,26,28H,2,8-11,14H2,1H3;1-5,8-9,14-15,19,21,24-25H,6-7,10-11H2,(H,26,27);1-5,10-11,14-15,18,20,24H,6-9,23H2;3*1H4/t19-,20+,23+,25+;17?,18-,19+,22+,24+;17-,18+,21+,23+;14-,15+,19+,21+;14-,15+,18+,20+;;;/m11111.../s1.

What are the key properties of 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]methyl-ethylamino]ethanol;[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]methyl]pyrrolidin-2-yl]methanol;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]ethanamine;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]acetic acid;[1-[[(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]methyl]piperidin-4-yl]methanol;methane?

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]methyl-ethylamino]ethanol;[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]methyl]pyrrolidin-2-yl]methanol;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]ethanamine;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]acetic acid;[1-[[(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]methyl]piperidin-4-yl]methanol;methane has a molecular weight of 2197.63 g/mol, XLogP of 26.04, 22 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 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]methyl-ethylamino]ethanol;[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]methyl]pyrrolidin-2-yl]methanol;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]ethanamine;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]acetic acid;[1-[[(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]methyl]piperidin-4-yl]methanol;methane is sourced from PubChem (CID 158303380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).