3-[3-(chloromethyl)-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane;2,2-dimethyl-5-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methoxy]-1,3-benzodioxin-4-one;5-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one;2-hydroxy-6-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methoxy]benzaldehyde;methyl 2-fluoropyridine-3-carboxylate;methyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxylate;8-oxa-3-azabicyclo[3.2.1]octane;[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methanol

C101H118ClFN12O22 — CID 159599715

About 3-[3-(chloromethyl)-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane;2,2-dimethyl-5-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methoxy]-1,3-benzodioxin-4-one;5-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one;2-hydroxy-6-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methoxy]benzaldehyde;methyl 2-fluoropyridine-3-carboxylate;methyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxylate;8-oxa-3-azabicyclo[3.2.1]octane;[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methanol

3-[3-(chloromethyl)-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane;2,2-dimethyl-5-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methoxy]-1,3-benzodioxin-4-one;5-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one;2-hydroxy-6-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methoxy]benzaldehyde;methyl 2-fluoropyridine-3-carboxylate;methyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxylate;8-oxa-3-azabicyclo[3.2.1]octane;[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methanol (PubChem CID 159599715) has the molecular formula C101H118ClFN12O22 and a molecular weight of 1906.57 g/mol. Its IUPAC name is 3-[3-(chloromethyl)-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane;2,2-dimethyl-5-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methoxy]-1,3-benzodioxin-4-one;5-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one;2-hydroxy-6-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methoxy]benzaldehyde;methyl 2-fluoropyridine-3-carboxylate;methyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxylate;8-oxa-3-azabicyclo[3.2.1]octane;[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methanol.

Molecular Properties

• Compound Name: 3-[3-(chloromethyl)-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane;2,2-dimethyl-5-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methoxy]-1,3-benzodioxin-4-one;5-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one;2-hydroxy-6-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methoxy]benzaldehyde;methyl 2-fluoropyridine-3-carboxylate;methyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxylate;8-oxa-3-azabicyclo[3.2.1]octane;[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methanol
• PubChem CID: 159599715
• Molecular Formula: C101H118ClFN12O22
• Molecular Weight: 1906.57 g/mol
• Exact Mass: 1904.82
• IUPAC Name: 3-[3-(chloromethyl)-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane;2,2-dimethyl-5-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methoxy]-1,3-benzodioxin-4-one;5-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one;2-hydroxy-6-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methoxy]benzaldehyde;methyl 2-fluoropyridine-3-carboxylate;methyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxylate;8-oxa-3-azabicyclo[3.2.1]octane;[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methanol
• SMILES: C1CC2CNCC1O2.CC1(C)OC(=O)c2c(O)cccc2O1.CC1(C)OC(=O)c2c(OCc3cccnc3N3CC4CCC(C3)O4)cccc2O1.COC(=O)c1cccnc1F.COC(=O)c1cccnc1N1CC2CCC(C1)O2.ClCc1cccnc1N1CC2CCC(C1)O2.O=Cc1c(O)cccc1OCc1cccnc1N1CC2CCC(C1)O2.OCc1cccnc1N1CC2CCC(C1)O2
• InChI: InChI=1S/C22H24N2O5.C19H20N2O4.C13H16N2O3.C12H15ClN2O.C12H16N2O2.C10H10O4.C7H6FNO2.C6H11NO/c1-22(2)28-18-7-3-6-17(19(18)21(25)29-22)26-13-14-5-4-10-23-20(14)24-11-15-8-9-16(12-24)27-15;22-11-16-17(23)4-1-5-18(16)24-12-13-3-2-8-20-19(13)21-9-14-6-7-15(10-21)25-14;1-17-13(16)11-3-2-6-14-12(11)15-7-9-4-5-10(8-15)18-9;13-6-9-2-1-5-14-12(9)15-7-10-3-4-11(8-15)16-10;15-8-9-2-1-5-13-12(9)14-6-10-3-4-11(7-14)16-10;1-10(2)13-7-5-3-4-6(11)8(7)9(12)14-10;1-11-7(10)5-3-2-4-9-6(5)8;1-2-6-4-7-3-5(1)8-6/h3-7,10,15-16H,8-9,11-13H2,1-2H3;1-5,8,11,14-15,23H,6-7,9-10,12H2;2-3,6,9-10H,4-5,7-8H2,1H3;1-2,5,10-11H,3-4,6-8H2;1-2,5,10-11,15H,3-4,6-8H2;3-5,11H,1-2H3;2-4H,1H3;5-7H,1-4H2
• InChIKey: MLHUPMLMWGVSKI-UHFFFAOYSA-N
• XLogP: 13.05
• TPSA: 380.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 16
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1906.57
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(chloromethyl)-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane;2,2-dimethyl-5-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methoxy]-1,3-benzodioxin-4-one;5-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one;2-hydroxy-6-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methoxy]benzaldehyde;methyl 2-fluoropyridine-3-carboxylate;methyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxylate;8-oxa-3-azabicyclo[3.2.1]octane;[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methanol?

The IUPAC name of 3-[3-(chloromethyl)-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane;2,2-dimethyl-5-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methoxy]-1,3-benzodioxin-4-one;5-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one;2-hydroxy-6-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methoxy]benzaldehyde;methyl 2-fluoropyridine-3-carboxylate;methyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxylate;8-oxa-3-azabicyclo[3.2.1]octane;[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methanol (CID 159599715) is 3-[3-(chloromethyl)-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane;2,2-dimethyl-5-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methoxy]-1,3-benzodioxin-4-one;5-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one;2-hydroxy-6-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methoxy]benzaldehyde;methyl 2-fluoropyridine-3-carboxylate;methyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxylate;8-oxa-3-azabicyclo[3.2.1]octane;[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methanol.

What is the SMILES notation for 3-[3-(chloromethyl)-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane;2,2-dimethyl-5-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methoxy]-1,3-benzodioxin-4-one;5-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one;2-hydroxy-6-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methoxy]benzaldehyde;methyl 2-fluoropyridine-3-carboxylate;methyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxylate;8-oxa-3-azabicyclo[3.2.1]octane;[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methanol?

The canonical SMILES for 3-[3-(chloromethyl)-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane;2,2-dimethyl-5-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methoxy]-1,3-benzodioxin-4-one;5-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one;2-hydroxy-6-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methoxy]benzaldehyde;methyl 2-fluoropyridine-3-carboxylate;methyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxylate;8-oxa-3-azabicyclo[3.2.1]octane;[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methanol is C1CC2CNCC1O2.CC1(C)OC(=O)c2c(O)cccc2O1.CC1(C)OC(=O)c2c(OCc3cccnc3N3CC4CCC(C3)O4)cccc2O1.COC(=O)c1cccnc1F.COC(=O)c1cccnc1N1CC2CCC(C1)O2.ClCc1cccnc1N1CC2CCC(C1)O2.O=Cc1c(O)cccc1OCc1cccnc1N1CC2CCC(C1)O2.OCc1cccnc1N1CC2CCC(C1)O2.

What is the InChIKey of 3-[3-(chloromethyl)-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane;2,2-dimethyl-5-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methoxy]-1,3-benzodioxin-4-one;5-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one;2-hydroxy-6-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methoxy]benzaldehyde;methyl 2-fluoropyridine-3-carboxylate;methyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxylate;8-oxa-3-azabicyclo[3.2.1]octane;[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methanol?

The InChIKey is MLHUPMLMWGVSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5.C19H20N2O4.C13H16N2O3.C12H15ClN2O.C12H16N2O2.C10H10O4.C7H6FNO2.C6H11NO/c1-22(2)28-18-7-3-6-17(19(18)21(25)29-22)26-13-14-5-4-10-23-20(14)24-11-15-8-9-16(12-24)27-15;22-11-16-17(23)4-1-5-18(16)24-12-13-3-2-8-20-19(13)21-9-14-6-7-15(10-21)25-14;1-17-13(16)11-3-2-6-14-12(11)15-7-9-4-5-10(8-15)18-9;13-6-9-2-1-5-14-12(9)15-7-10-3-4-11(8-15)16-10;15-8-9-2-1-5-13-12(9)14-6-10-3-4-11(7-14)16-10;1-10(2)13-7-5-3-4-6(11)8(7)9(12)14-10;1-11-7(10)5-3-2-4-9-6(5)8;1-2-6-4-7-3-5(1)8-6/h3-7,10,15-16H,8-9,11-13H2,1-2H3;1-5,8,11,14-15,23H,6-7,9-10,12H2;2-3,6,9-10H,4-5,7-8H2,1H3;1-2,5,10-11H,3-4,6-8H2;1-2,5,10-11,15H,3-4,6-8H2;3-5,11H,1-2H3;2-4H,1H3;5-7H,1-4H2.

What are the key properties of 3-[3-(chloromethyl)-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane;2,2-dimethyl-5-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methoxy]-1,3-benzodioxin-4-one;5-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one;2-hydroxy-6-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methoxy]benzaldehyde;methyl 2-fluoropyridine-3-carboxylate;methyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxylate;8-oxa-3-azabicyclo[3.2.1]octane;[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methanol?

3-[3-(chloromethyl)-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane;2,2-dimethyl-5-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methoxy]-1,3-benzodioxin-4-one;5-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one;2-hydroxy-6-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methoxy]benzaldehyde;methyl 2-fluoropyridine-3-carboxylate;methyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxylate;8-oxa-3-azabicyclo[3.2.1]octane;[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methanol has a molecular weight of 1906.57 g/mol, XLogP of 13.05, 16 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(chloromethyl)-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane;2,2-dimethyl-5-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methoxy]-1,3-benzodioxin-4-one;5-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one;2-hydroxy-6-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methoxy]benzaldehyde;methyl 2-fluoropyridine-3-carboxylate;methyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxylate;8-oxa-3-azabicyclo[3.2.1]octane;[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methanol is sourced from PubChem (CID 159599715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).