(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-[(2,2-difluoroethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(2,2-difluoroethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);methane

C81H76BrCl3F6N8O12 — CID 161175271

About (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-[(2,2-difluoroethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(2,2-difluoroethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);methane

(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-[(2,2-difluoroethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(2,2-difluoroethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);methane (PubChem CID 161175271) has the molecular formula C81H76BrCl3F6N8O12 and a molecular weight of 1653.79 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-[(2,2-difluoroethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(2,2-difluoroethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);methane.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-[(2,2-difluoroethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(2,2-difluoroethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);methane
• PubChem CID: 161175271
• Molecular Formula: C81H76BrCl3F6N8O12
• Molecular Weight: 1653.79 g/mol
• Exact Mass: 1650.37
• IUPAC Name: (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-[(2,2-difluoroethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(2,2-difluoroethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);methane
• SMILES: C.COc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](CNCC(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](CNCC(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.COc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](CNCC(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
• InChI: InChI=1S/2C27H24ClF2N3O4.C26H24BrClF2N2O4.CH4/c2*1-36-25-23-19(11-20(28)33-25)37-27(17-9-7-15(12-31)8-10-17)22(16-5-3-2-4-6-16)18(13-32-14-21(29)30)24(34)26(23,27)35;1-35-24-22-18(11-19(28)32-24)36-26(15-7-9-16(27)10-8-15)21(14-5-3-2-4-6-14)17(12-31-13-20(29)30)23(33)25(22,26)34;/h2*2-11,18,21-22,24,32,34-35H,13-14H2,1H3;2-11,17,20-21,23,31,33-34H,12-13H2,1H3;1H4/t2*18-,22-,24-,26+,27+;17-,21-,23-,25+,26+;/m111./s1
• InChIKey: URSIMMXSODPXMS-IOHREHMJSA-N
• XLogP: 12.69
• TPSA: 299.10 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1653.79
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-[(2,2-difluoroethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(2,2-difluoroethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);methane?

The IUPAC name of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-[(2,2-difluoroethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(2,2-difluoroethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);methane (CID 161175271) is (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-[(2,2-difluoroethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(2,2-difluoroethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);methane.

What is the SMILES notation for (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-[(2,2-difluoroethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(2,2-difluoroethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);methane?

The canonical SMILES for (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-[(2,2-difluoroethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(2,2-difluoroethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);methane is C.COc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](CNCC(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](CNCC(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.COc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](CNCC(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.

What is the InChIKey of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-[(2,2-difluoroethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(2,2-difluoroethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);methane?

The InChIKey is URSIMMXSODPXMS-IOHREHMJSA-N. The full InChI is InChI=1S/2C27H24ClF2N3O4.C26H24BrClF2N2O4.CH4/c2*1-36-25-23-19(11-20(28)33-25)37-27(17-9-7-15(12-31)8-10-17)22(16-5-3-2-4-6-16)18(13-32-14-21(29)30)24(34)26(23,27)35;1-35-24-22-18(11-19(28)32-24)36-26(15-7-9-16(27)10-8-15)21(14-5-3-2-4-6-14)17(12-31-13-20(29)30)23(33)25(22,26)34;/h2*2-11,18,21-22,24,32,34-35H,13-14H2,1H3;2-11,17,20-21,23,31,33-34H,12-13H2,1H3;1H4/t2*18-,22-,24-,26+,27+;17-,21-,23-,25+,26+;/m111./s1.

What are the key properties of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-[(2,2-difluoroethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(2,2-difluoroethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);methane?

(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-[(2,2-difluoroethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(2,2-difluoroethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);methane has a molecular weight of 1653.79 g/mol, XLogP of 12.69, 21 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-[(2,2-difluoroethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(2,2-difluoroethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);methane is sourced from PubChem (CID 161175271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).