(2R,3R,4R,6R)-3-(aminomethyl)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;(2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;bis((3,3-difluoro-5-methylsulfonyloxypentyl) methanesulfonate);bis(4-[(2R,3R,4R,5S,6R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-2-hydroxy-4-(hydroxymethyl)-10-isocyano-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);ethyl 3,3-difluoro-5-oxohexanoate

C141H154Br2Cl2F12N12O31S4 — CID 158038007

About (2R,3R,4R,6R)-3-(aminomethyl)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;(2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;bis((3,3-difluoro-5-methylsulfonyloxypentyl) methanesulfonate);bis(4-[(2R,3R,4R,5S,6R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-2-hydroxy-4-(hydroxymethyl)-10-isocyano-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);ethyl 3,3-difluoro-5-oxohexanoate

(2R,3R,4R,6R)-3-(aminomethyl)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;(2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;bis((3,3-difluoro-5-methylsulfonyloxypentyl) methanesulfonate);bis(4-[(2R,3R,4R,5S,6R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-2-hydroxy-4-(hydroxymethyl)-10-isocyano-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);ethyl 3,3-difluoro-5-oxohexanoate (PubChem CID 158038007) has the molecular formula C141H154Br2Cl2F12N12O31S4 and a molecular weight of 3099.79 g/mol. Its IUPAC name is (2R,3R,4R,6R)-3-(aminomethyl)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;(2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;bis((3,3-difluoro-5-methylsulfonyloxypentyl) methanesulfonate);bis(4-[(2R,3R,4R,5S,6R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-2-hydroxy-4-(hydroxymethyl)-10-isocyano-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);ethyl 3,3-difluoro-5-oxohexanoate.

Molecular Properties

• Compound Name: (2R,3R,4R,6R)-3-(aminomethyl)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;(2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;bis((3,3-difluoro-5-methylsulfonyloxypentyl) methanesulfonate);bis(4-[(2R,3R,4R,5S,6R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-2-hydroxy-4-(hydroxymethyl)-10-isocyano-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);ethyl 3,3-difluoro-5-oxohexanoate
• PubChem CID: 158038007
• Molecular Formula: C141H154Br2Cl2F12N12O31S4
• Molecular Weight: 3099.79 g/mol
• Exact Mass: 3094.73
• IUPAC Name: (2R,3R,4R,6R)-3-(aminomethyl)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;(2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;bis((3,3-difluoro-5-methylsulfonyloxypentyl) methanesulfonate);bis(4-[(2R,3R,4R,5S,6R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-2-hydroxy-4-(hydroxymethyl)-10-isocyano-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);ethyl 3,3-difluoro-5-oxohexanoate
• SMILES: CCOC(=O)CC(F)(F)CC(C)=O.COc1nc(Cl)cc2c1[C@]1(O)[C@@H](CN)[C@H](CO)C(c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1nc(Cl)cc2c1[C@]1(O)[C@@H](CN3CCC(F)(F)CC3)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.CS(=O)(=O)OCCC(F)(F)CCOS(C)(=O)=O.CS(=O)(=O)OCCC(F)(F)CCOS(C)(=O)=O.[C-]#[N+]c1cc2c(c(OC)n1)[C@]1(O)[C@@H](CN3CCC(F)(F)CC3)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.[C-]#[N+]c1cc2c(c(OC)n1)[C@]1(O)[C@@H](CN3CCC(F)(F)CC3)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
• InChI: InChI=1S/2C32H30F2N4O4.C30H30BrClF2N2O4.C25H24BrClN2O4.C8H12F2O3.2C7H14F2O6S2/c2*1-36-26-16-25-28(29(37-26)41-2)31(40)24(18-38-14-12-30(33,34)13-15-38)23(19-39)27(21-6-4-3-5-7-21)32(31,42-25)22-10-8-20(17-35)9-11-22;1-39-27-26-23(15-24(32)35-27)40-30(19-7-9-20(31)10-8-19)25(18-5-3-2-4-6-18)21(17-37)22(29(26,30)38)16-36-13-11-28(33,34)12-14-36;1-32-23-22-19(11-20(27)29-23)33-25(15-7-9-16(26)10-8-15)21(14-5-3-2-4-6-14)17(13-30)18(12-28)24(22,25)31;1-3-13-7(12)5-8(9,10)4-6(2)11;2*1-16(10,11)14-5-3-7(8,9)4-6-15-17(2,12)13/h2*3-11,16,23-24,27,39-40H,12-15,18-19H2,2H3;2-10,15,21-22,25,37-38H,11-14,16-17H2,1H3;2-11,17-18,21,30-31H,12-13,28H2,1H3;3-5H2,1-2H3;2*3-6H2,1-2H3/t2*23-,24-,27+,31+,32-;21-,22-,25+,29+,30-;17-,18-,21?,24+,25-;;;/m0000.../s1
• InChIKey: FHZRQGWZIDYHHO-XEGFVREFSA-N
• XLogP: 21.44
• TPSA: 596.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 41
• Rotatable Bonds: 44
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3099.79
LogP ≤ 5	21.44
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,6R)-3-(aminomethyl)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;(2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;bis((3,3-difluoro-5-methylsulfonyloxypentyl) methanesulfonate);bis(4-[(2R,3R,4R,5S,6R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-2-hydroxy-4-(hydroxymethyl)-10-isocyano-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);ethyl 3,3-difluoro-5-oxohexanoate?

The IUPAC name of (2R,3R,4R,6R)-3-(aminomethyl)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;(2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;bis((3,3-difluoro-5-methylsulfonyloxypentyl) methanesulfonate);bis(4-[(2R,3R,4R,5S,6R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-2-hydroxy-4-(hydroxymethyl)-10-isocyano-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);ethyl 3,3-difluoro-5-oxohexanoate (CID 158038007) is (2R,3R,4R,6R)-3-(aminomethyl)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;(2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;bis((3,3-difluoro-5-methylsulfonyloxypentyl) methanesulfonate);bis(4-[(2R,3R,4R,5S,6R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-2-hydroxy-4-(hydroxymethyl)-10-isocyano-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);ethyl 3,3-difluoro-5-oxohexanoate.

What is the SMILES notation for (2R,3R,4R,6R)-3-(aminomethyl)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;(2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;bis((3,3-difluoro-5-methylsulfonyloxypentyl) methanesulfonate);bis(4-[(2R,3R,4R,5S,6R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-2-hydroxy-4-(hydroxymethyl)-10-isocyano-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);ethyl 3,3-difluoro-5-oxohexanoate?

The canonical SMILES for (2R,3R,4R,6R)-3-(aminomethyl)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;(2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;bis((3,3-difluoro-5-methylsulfonyloxypentyl) methanesulfonate);bis(4-[(2R,3R,4R,5S,6R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-2-hydroxy-4-(hydroxymethyl)-10-isocyano-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);ethyl 3,3-difluoro-5-oxohexanoate is CCOC(=O)CC(F)(F)CC(C)=O.COc1nc(Cl)cc2c1[C@]1(O)[C@@H](CN)[C@H](CO)C(c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1nc(Cl)cc2c1[C@]1(O)[C@@H](CN3CCC(F)(F)CC3)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.CS(=O)(=O)OCCC(F)(F)CCOS(C)(=O)=O.CS(=O)(=O)OCCC(F)(F)CCOS(C)(=O)=O.[C-]#[N+]c1cc2c(c(OC)n1)[C@]1(O)[C@@H](CN3CCC(F)(F)CC3)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.[C-]#[N+]c1cc2c(c(OC)n1)[C@]1(O)[C@@H](CN3CCC(F)(F)CC3)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.

What is the InChIKey of (2R,3R,4R,6R)-3-(aminomethyl)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;(2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;bis((3,3-difluoro-5-methylsulfonyloxypentyl) methanesulfonate);bis(4-[(2R,3R,4R,5S,6R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-2-hydroxy-4-(hydroxymethyl)-10-isocyano-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);ethyl 3,3-difluoro-5-oxohexanoate?

The InChIKey is FHZRQGWZIDYHHO-XEGFVREFSA-N. The full InChI is InChI=1S/2C32H30F2N4O4.C30H30BrClF2N2O4.C25H24BrClN2O4.C8H12F2O3.2C7H14F2O6S2/c2*1-36-26-16-25-28(29(37-26)41-2)31(40)24(18-38-14-12-30(33,34)13-15-38)23(19-39)27(21-6-4-3-5-7-21)32(31,42-25)22-10-8-20(17-35)9-11-22;1-39-27-26-23(15-24(32)35-27)40-30(19-7-9-20(31)10-8-19)25(18-5-3-2-4-6-18)21(17-37)22(29(26,30)38)16-36-13-11-28(33,34)12-14-36;1-32-23-22-19(11-20(27)29-23)33-25(15-7-9-16(26)10-8-15)21(14-5-3-2-4-6-14)17(13-30)18(12-28)24(22,25)31;1-3-13-7(12)5-8(9,10)4-6(2)11;2*1-16(10,11)14-5-3-7(8,9)4-6-15-17(2,12)13/h2*3-11,16,23-24,27,39-40H,12-15,18-19H2,2H3;2-10,15,21-22,25,37-38H,11-14,16-17H2,1H3;2-11,17-18,21,30-31H,12-13,28H2,1H3;3-5H2,1-2H3;2*3-6H2,1-2H3/t2*23-,24-,27+,31+,32-;21-,22-,25+,29+,30-;17-,18-,21?,24+,25-;;;/m0000.../s1.

What are the key properties of (2R,3R,4R,6R)-3-(aminomethyl)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;(2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;bis((3,3-difluoro-5-methylsulfonyloxypentyl) methanesulfonate);bis(4-[(2R,3R,4R,5S,6R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-2-hydroxy-4-(hydroxymethyl)-10-isocyano-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);ethyl 3,3-difluoro-5-oxohexanoate?

(2R,3R,4R,6R)-3-(aminomethyl)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;(2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;bis((3,3-difluoro-5-methylsulfonyloxypentyl) methanesulfonate);bis(4-[(2R,3R,4R,5S,6R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-2-hydroxy-4-(hydroxymethyl)-10-isocyano-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);ethyl 3,3-difluoro-5-oxohexanoate has a molecular weight of 3099.79 g/mol, XLogP of 21.44, 44 rotatable bonds, 9 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,6R)-3-(aminomethyl)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;(2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;bis((3,3-difluoro-5-methylsulfonyloxypentyl) methanesulfonate);bis(4-[(2R,3R,4R,5S,6R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-2-hydroxy-4-(hydroxymethyl)-10-isocyano-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);ethyl 3,3-difluoro-5-oxohexanoate is sourced from PubChem (CID 158038007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).