4-[[(1R,4R,5S)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoic acid;methyl 4-bromobenzoate;methyl 4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate;hydrochloride

C80H78BrCl7N6O12 — CID 160903168

About 4-[[(1R,4R,5S)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoic acid;methyl 4-bromobenzoate;methyl 4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate;hydrochloride

4-[[(1R,4R,5S)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoic acid;methyl 4-bromobenzoate;methyl 4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate;hydrochloride (PubChem CID 160903168) has the molecular formula C80H78BrCl7N6O12 and a molecular weight of 1643.61 g/mol. Its IUPAC name is 4-[[(1R,4R,5S)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoic acid;methyl 4-bromobenzoate;methyl 4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate;hydrochloride.

Molecular Properties

• Compound Name: 4-[[(1R,4R,5S)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoic acid;methyl 4-bromobenzoate;methyl 4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate;hydrochloride
• PubChem CID: 160903168
• Molecular Formula: C80H78BrCl7N6O12
• Molecular Weight: 1643.61 g/mol
• Exact Mass: 1638.27
• IUPAC Name: 4-[[(1R,4R,5S)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoic acid;methyl 4-bromobenzoate;methyl 4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate;hydrochloride
• SMILES: COC(=O)c1ccc(Br)cc1.COC(=O)c1ccc(N2C[C@H]3C[C@@H]2C[C@@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1.Cl.Clc1cccc(Cl)c1-c1noc(C2CC2)c1CO[C@H]1C[C@H]2C[C@@H]1CN2.O=C(O)c1ccc(N2C[C@H]3C[C@@H]2C[C@@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1
• InChI: InChI=1S/C27H26Cl2N2O4.C26H24Cl2N2O4.C19H20Cl2N2O2.C8H7BrO2.ClH/c1-33-27(32)16-7-9-18(10-8-16)31-13-17-11-19(31)12-23(17)34-14-20-25(30-35-26(20)15-5-6-15)24-21(28)3-2-4-22(24)29;27-20-2-1-3-21(28)23(20)24-19(25(34-29-24)14-4-5-14)13-33-22-11-18-10-16(22)12-30(18)17-8-6-15(7-9-17)26(31)32;20-14-2-1-3-15(21)17(14)18-13(19(25-23-18)10-4-5-10)9-24-16-7-12-6-11(16)8-22-12;1-11-8(10)6-2-4-7(9)5-3-6;/h2-4,7-10,15,17,19,23H,5-6,11-14H2,1H3;1-3,6-9,14,16,18,22H,4-5,10-13H2,(H,31,32);1-3,10-12,16,22H,4-9H2;2-5H,1H3;1H/t17-,19-,23+;16-,18-,22+;11-,12-,16+;;/m111../s1
• InChIKey: IJOBYXNHWHEHAU-OIVXPPIISA-N
• XLogP: 20.35
• TPSA: 214.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1643.61
LogP ≤ 5	20.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,4R,5S)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoic acid;methyl 4-bromobenzoate;methyl 4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate;hydrochloride?

The IUPAC name of 4-[[(1R,4R,5S)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoic acid;methyl 4-bromobenzoate;methyl 4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate;hydrochloride (CID 160903168) is 4-[[(1R,4R,5S)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoic acid;methyl 4-bromobenzoate;methyl 4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate;hydrochloride.

What is the SMILES notation for 4-[[(1R,4R,5S)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoic acid;methyl 4-bromobenzoate;methyl 4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate;hydrochloride?

The canonical SMILES for 4-[[(1R,4R,5S)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoic acid;methyl 4-bromobenzoate;methyl 4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate;hydrochloride is COC(=O)c1ccc(Br)cc1.COC(=O)c1ccc(N2C[C@H]3C[C@@H]2C[C@@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1.Cl.Clc1cccc(Cl)c1-c1noc(C2CC2)c1CO[C@H]1C[C@H]2C[C@@H]1CN2.O=C(O)c1ccc(N2C[C@H]3C[C@@H]2C[C@@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1.

What is the InChIKey of 4-[[(1R,4R,5S)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoic acid;methyl 4-bromobenzoate;methyl 4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate;hydrochloride?

The InChIKey is IJOBYXNHWHEHAU-OIVXPPIISA-N. The full InChI is InChI=1S/C27H26Cl2N2O4.C26H24Cl2N2O4.C19H20Cl2N2O2.C8H7BrO2.ClH/c1-33-27(32)16-7-9-18(10-8-16)31-13-17-11-19(31)12-23(17)34-14-20-25(30-35-26(20)15-5-6-15)24-21(28)3-2-4-22(24)29;27-20-2-1-3-21(28)23(20)24-19(25(34-29-24)14-4-5-14)13-33-22-11-18-10-16(22)12-30(18)17-8-6-15(7-9-17)26(31)32;20-14-2-1-3-15(21)17(14)18-13(19(25-23-18)10-4-5-10)9-24-16-7-12-6-11(16)8-22-12;1-11-8(10)6-2-4-7(9)5-3-6;/h2-4,7-10,15,17,19,23H,5-6,11-14H2,1H3;1-3,6-9,14,16,18,22H,4-5,10-13H2,(H,31,32);1-3,10-12,16,22H,4-9H2;2-5H,1H3;1H/t17-,19-,23+;16-,18-,22+;11-,12-,16+;;/m111../s1.

What are the key properties of 4-[[(1R,4R,5S)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoic acid;methyl 4-bromobenzoate;methyl 4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate;hydrochloride?

4-[[(1R,4R,5S)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoic acid;methyl 4-bromobenzoate;methyl 4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate;hydrochloride has a molecular weight of 1643.61 g/mol, XLogP of 20.35, 20 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,4R,5S)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoic acid;methyl 4-bromobenzoate;methyl 4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate;hydrochloride is sourced from PubChem (CID 160903168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).