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]acetonitrile;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]-3-[3-(dimethylamino)propyl]urea;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]-3-[3-(dimethylamino)propyl]urea;tert-butyl 4-[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]ethyl]piperidine-1-carboxylate;methane

C102H127Br3ClF4N13O8 — CID 160541009

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]acetonitrile;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]-3-[3-(dimethylamino)propyl]urea;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]-3-[3-(dimethylamino)propyl]urea;tert-butyl 4-[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]ethyl]piperidine-1-carboxylate;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]acetonitrile;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]-3-[3-(dimethylamino)propyl]urea;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]-3-[3-(dimethylamino)propyl]urea;tert-butyl 4-[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]ethyl]piperidine-1-carboxylate;methane (PubChem CID 160541009) has the molecular formula C102H127Br3ClF4N13O8 and a molecular weight of 2014.38 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]acetonitrile;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]-3-[3-(dimethylamino)propyl]urea;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]-3-[3-(dimethylamino)propyl]urea;tert-butyl 4-[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]ethyl]piperidine-1-carboxylate;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]acetonitrile;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]-3-[3-(dimethylamino)propyl]urea;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]-3-[3-(dimethylamino)propyl]urea;tert-butyl 4-[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]ethyl]piperidine-1-carboxylate;methane
• PubChem CID: 160541009
• Molecular Formula: C102H127Br3ClF4N13O8
• Molecular Weight: 2014.38 g/mol
• Exact Mass: 2009.71
• 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]acetonitrile;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]-3-[3-(dimethylamino)propyl]urea;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]-3-[3-(dimethylamino)propyl]urea;tert-butyl 4-[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]ethyl]piperidine-1-carboxylate;methane
• SMILES: C.CC(C)(C)OC(=O)N1CCC(CCNC[C@H]2CC[C@@H]3[C@H](O2)c2cc(Br)cc(F)c2N[C@H]3c2ccccc2)CC1.CN(C)CCCNC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Br)cc(F)c1N[C@H]2c1ccccc1.CN(C)CCCNC(=O)NC[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(Br)cc(F)c1N[C@H]2c1ccccc1
• InChI: InChI=1S/C31H41BrFN3O3.C25H32BrFN4O2.C25H32ClFN4O2.C20H18BrFN2O.CH4/c1-31(2,3)39-30(37)36-15-12-20(13-16-36)11-14-34-19-23-9-10-24-27(21-7-5-4-6-8-21)35-28-25(29(24)38-23)17-22(32)18-26(28)33;2*1-31(2)12-6-11-28-25(32)29-15-18-9-10-19-22(16-7-4-3-5-8-16)30-23-20(24(19)33-18)13-17(26)14-21(23)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;/h4-8,17-18,20,23-24,27,29,34-35H,9-16,19H2,1-3H3;2*3-5,7-8,13-14,18-19,22,24,30H,6,9-12,15H2,1-2H3,(H2,28,29,32);1-5,10-11,14-15,18,20,24H,6-8H2;1H4/t23-,24+,27+,29+;2*18-,19+,22+,24+;14-,15+,18+,20+;/m1111./s1
• InChIKey: QWTZETNRHJLWCH-XMPQCIPISA-N
• XLogP: 22.93
• TPSA: 239.14 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2014.38
LogP ≤ 5	22.93
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

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]acetonitrile;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]-3-[3-(dimethylamino)propyl]urea;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]-3-[3-(dimethylamino)propyl]urea;tert-butyl 4-[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]ethyl]piperidine-1-carboxylate;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]acetonitrile;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]-3-[3-(dimethylamino)propyl]urea;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]-3-[3-(dimethylamino)propyl]urea;tert-butyl 4-[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]ethyl]piperidine-1-carboxylate;methane (CID 160541009) 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]acetonitrile;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]-3-[3-(dimethylamino)propyl]urea;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]-3-[3-(dimethylamino)propyl]urea;tert-butyl 4-[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]ethyl]piperidine-1-carboxylate;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]acetonitrile;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]-3-[3-(dimethylamino)propyl]urea;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]-3-[3-(dimethylamino)propyl]urea;tert-butyl 4-[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]ethyl]piperidine-1-carboxylate;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]acetonitrile;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]-3-[3-(dimethylamino)propyl]urea;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]-3-[3-(dimethylamino)propyl]urea;tert-butyl 4-[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]ethyl]piperidine-1-carboxylate;methane is C.CC(C)(C)OC(=O)N1CCC(CCNC[C@H]2CC[C@@H]3[C@H](O2)c2cc(Br)cc(F)c2N[C@H]3c2ccccc2)CC1.CN(C)CCCNC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Br)cc(F)c1N[C@H]2c1ccccc1.CN(C)CCCNC(=O)NC[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(Br)cc(F)c1N[C@H]2c1ccccc1.

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]acetonitrile;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]-3-[3-(dimethylamino)propyl]urea;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]-3-[3-(dimethylamino)propyl]urea;tert-butyl 4-[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]ethyl]piperidine-1-carboxylate;methane?

The InChIKey is QWTZETNRHJLWCH-XMPQCIPISA-N. The full InChI is InChI=1S/C31H41BrFN3O3.C25H32BrFN4O2.C25H32ClFN4O2.C20H18BrFN2O.CH4/c1-31(2,3)39-30(37)36-15-12-20(13-16-36)11-14-34-19-23-9-10-24-27(21-7-5-4-6-8-21)35-28-25(29(24)38-23)17-22(32)18-26(28)33;2*1-31(2)12-6-11-28-25(32)29-15-18-9-10-19-22(16-7-4-3-5-8-16)30-23-20(24(19)33-18)13-17(26)14-21(23)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;/h4-8,17-18,20,23-24,27,29,34-35H,9-16,19H2,1-3H3;2*3-5,7-8,13-14,18-19,22,24,30H,6,9-12,15H2,1-2H3,(H2,28,29,32);1-5,10-11,14-15,18,20,24H,6-8H2;1H4/t23-,24+,27+,29+;2*18-,19+,22+,24+;14-,15+,18+,20+;/m1111./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]acetonitrile;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]-3-[3-(dimethylamino)propyl]urea;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]-3-[3-(dimethylamino)propyl]urea;tert-butyl 4-[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]ethyl]piperidine-1-carboxylate;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]acetonitrile;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]-3-[3-(dimethylamino)propyl]urea;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]-3-[3-(dimethylamino)propyl]urea;tert-butyl 4-[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]ethyl]piperidine-1-carboxylate;methane has a molecular weight of 2014.38 g/mol, XLogP of 22.93, 22 rotatable bonds, 9 hydrogen bond donors, and 16 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]acetonitrile;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]-3-[3-(dimethylamino)propyl]urea;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]-3-[3-(dimethylamino)propyl]urea;tert-butyl 4-[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]ethyl]piperidine-1-carboxylate;methane is sourced from PubChem (CID 160541009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).