(1R,2R)-2-amino-3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol;N-[(1R,2R)-3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]-2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetamide;(4R,5R)-4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazolidin-2-one;[(2R,3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-2-methylpropyl] methanesulfonate;methane

C76H95ClF2N6O18S — CID 158182065

About (1R,2R)-2-amino-3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol;N-[(1R,2R)-3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]-2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetamide;(4R,5R)-4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazolidin-2-one;[(2R,3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-2-methylpropyl] methanesulfonate;methane

(1R,2R)-2-amino-3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol;N-[(1R,2R)-3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]-2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetamide;(4R,5R)-4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazolidin-2-one;[(2R,3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-2-methylpropyl] methanesulfonate;methane (PubChem CID 158182065) has the molecular formula C76H95ClF2N6O18S and a molecular weight of 1486.14 g/mol. Its IUPAC name is (1R,2R)-2-amino-3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol;N-[(1R,2R)-3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]-2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetamide;(4R,5R)-4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazolidin-2-one;[(2R,3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-2-methylpropyl] methanesulfonate;methane.

Molecular Properties

• Compound Name: (1R,2R)-2-amino-3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol;N-[(1R,2R)-3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]-2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetamide;(4R,5R)-4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazolidin-2-one;[(2R,3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-2-methylpropyl] methanesulfonate;methane
• PubChem CID: 158182065
• Molecular Formula: C76H95ClF2N6O18S
• Molecular Weight: 1486.14 g/mol
• Exact Mass: 1484.61
• IUPAC Name: (1R,2R)-2-amino-3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol;N-[(1R,2R)-3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]-2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetamide;(4R,5R)-4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazolidin-2-one;[(2R,3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-2-methylpropyl] methanesulfonate;methane
• SMILES: C.C[C@H](COS(C)(=O)=O)[C@H](O)c1ccc2c(c1)OCCO2.N[C@H](CN1CC2CCC1C2)[C@H](O)c1ccc2c(c1)OCCO2.O=C(N[C@H](CN1CC2CCC1C2)[C@H](O)c1ccc2c(c1)OCCO2)C(F)(F)c1cc2cc(Cl)ccc2o1.O=C1N[C@H](CN2CC3CCC2C3)[C@@H](c2ccc3c(c2)OCCO3)O1
• InChI: InChI=1S/C27H27ClF2N2O5.C18H22N2O4.C17H24N2O3.C13H18O6S.CH4/c28-18-3-6-21-17(10-18)12-24(37-21)27(29,30)26(34)31-20(14-32-13-15-1-4-19(32)9-15)25(33)16-2-5-22-23(11-16)36-8-7-35-22;21-18-19-14(10-20-9-11-1-3-13(20)7-11)17(24-18)12-2-4-15-16(8-12)23-6-5-22-15;18-14(10-19-9-11-1-3-13(19)7-11)17(20)12-2-4-15-16(8-12)22-6-5-21-15;1-9(8-19-20(2,15)16)13(14)10-3-4-11-12(7-10)18-6-5-17-11;/h2-3,5-6,10-12,15,19-20,25,33H,1,4,7-9,13-14H2,(H,31,34);2,4,8,11,13-14,17H,1,3,5-7,9-10H2,(H,19,21);2,4,8,11,13-14,17,20H,1,3,5-7,9-10,18H2;3-4,7,9,13-14H,5-6,8H2,1-2H3;1H4/t15?,19?,20-,25-;2*11?,13?,14-,17-;9-,13+;/m1111./s1
• InChIKey: FYSFKLQLWJGPJH-FTPGXFBNSA-N
• XLogP: 9.79
• TPSA: 294.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1486.14
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-amino-3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol;N-[(1R,2R)-3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]-2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetamide;(4R,5R)-4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazolidin-2-one;[(2R,3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-2-methylpropyl] methanesulfonate;methane?

The IUPAC name of (1R,2R)-2-amino-3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol;N-[(1R,2R)-3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]-2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetamide;(4R,5R)-4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazolidin-2-one;[(2R,3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-2-methylpropyl] methanesulfonate;methane (CID 158182065) is (1R,2R)-2-amino-3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol;N-[(1R,2R)-3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]-2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetamide;(4R,5R)-4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazolidin-2-one;[(2R,3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-2-methylpropyl] methanesulfonate;methane.

What is the SMILES notation for (1R,2R)-2-amino-3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol;N-[(1R,2R)-3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]-2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetamide;(4R,5R)-4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazolidin-2-one;[(2R,3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-2-methylpropyl] methanesulfonate;methane?

The canonical SMILES for (1R,2R)-2-amino-3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol;N-[(1R,2R)-3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]-2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetamide;(4R,5R)-4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazolidin-2-one;[(2R,3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-2-methylpropyl] methanesulfonate;methane is C.C[C@H](COS(C)(=O)=O)[C@H](O)c1ccc2c(c1)OCCO2.N[C@H](CN1CC2CCC1C2)[C@H](O)c1ccc2c(c1)OCCO2.O=C(N[C@H](CN1CC2CCC1C2)[C@H](O)c1ccc2c(c1)OCCO2)C(F)(F)c1cc2cc(Cl)ccc2o1.O=C1N[C@H](CN2CC3CCC2C3)[C@@H](c2ccc3c(c2)OCCO3)O1.

What is the InChIKey of (1R,2R)-2-amino-3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol;N-[(1R,2R)-3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]-2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetamide;(4R,5R)-4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazolidin-2-one;[(2R,3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-2-methylpropyl] methanesulfonate;methane?

The InChIKey is FYSFKLQLWJGPJH-FTPGXFBNSA-N. The full InChI is InChI=1S/C27H27ClF2N2O5.C18H22N2O4.C17H24N2O3.C13H18O6S.CH4/c28-18-3-6-21-17(10-18)12-24(37-21)27(29,30)26(34)31-20(14-32-13-15-1-4-19(32)9-15)25(33)16-2-5-22-23(11-16)36-8-7-35-22;21-18-19-14(10-20-9-11-1-3-13(20)7-11)17(24-18)12-2-4-15-16(8-12)23-6-5-22-15;18-14(10-19-9-11-1-3-13(19)7-11)17(20)12-2-4-15-16(8-12)22-6-5-21-15;1-9(8-19-20(2,15)16)13(14)10-3-4-11-12(7-10)18-6-5-17-11;/h2-3,5-6,10-12,15,19-20,25,33H,1,4,7-9,13-14H2,(H,31,34);2,4,8,11,13-14,17H,1,3,5-7,9-10H2,(H,19,21);2,4,8,11,13-14,17,20H,1,3,5-7,9-10,18H2;3-4,7,9,13-14H,5-6,8H2,1-2H3;1H4/t15?,19?,20-,25-;2*11?,13?,14-,17-;9-,13+;/m1111./s1.

What are the key properties of (1R,2R)-2-amino-3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol;N-[(1R,2R)-3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]-2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetamide;(4R,5R)-4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazolidin-2-one;[(2R,3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-2-methylpropyl] methanesulfonate;methane?

(1R,2R)-2-amino-3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol;N-[(1R,2R)-3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]-2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetamide;(4R,5R)-4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazolidin-2-one;[(2R,3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-2-methylpropyl] methanesulfonate;methane has a molecular weight of 1486.14 g/mol, XLogP of 9.79, 19 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-2-amino-3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol;N-[(1R,2R)-3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]-2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetamide;(4R,5R)-4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazolidin-2-one;[(2R,3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-2-methylpropyl] methanesulfonate;methane is sourced from PubChem (CID 158182065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).