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

C114H114Br2N10O21 — CID 159391784

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

(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-methyl-N-(oxetan-3-yl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(oxetan-3-yl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[methyl(oxetan-3-yl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile) (PubChem CID 159391784) has the molecular formula C114H114Br2N10O21 and a molecular weight of 2120.02 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-methyl-N-(oxetan-3-yl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(oxetan-3-yl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[methyl(oxetan-3-yl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile).

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-methyl-N-(oxetan-3-yl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(oxetan-3-yl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[methyl(oxetan-3-yl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile)
• PubChem CID: 159391784
• Molecular Formula: C114H114Br2N10O21
• Molecular Weight: 2120.02 g/mol
• Exact Mass: 2116.65
• IUPAC Name: (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-methyl-N-(oxetan-3-yl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(oxetan-3-yl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[methyl(oxetan-3-yl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile)
• SMILES: COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N(C)C3COC3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN(C)C3COC3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN(C)C3COC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN(C)C3COC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
• InChI: InChI=1S/2C29H29N3O5.C28H27BrN2O6.C28H29BrN2O5/c2*1-32(21-16-36-17-21)15-22-25(19-6-4-3-5-7-19)29(20-10-8-18(12-30)9-11-20)28(34,27(22)33)26-23(35-2)13-31-14-24(26)37-29;1-31(19-14-36-15-19)26(33)22-23(16-6-4-3-5-7-16)28(17-8-10-18(29)11-9-17)27(34,25(22)32)24-20(35-2)12-30-13-21(24)37-28;1-31(20-15-35-16-20)14-21-24(17-6-4-3-5-7-17)28(18-8-10-19(29)11-9-18)27(33,26(21)32)25-22(34-2)12-30-13-23(25)36-28/h2*3-11,13-14,21-22,25,27,33-34H,15-17H2,1-2H3;3-13,19,22-23,25,32,34H,14-15H2,1-2H3;3-13,20-21,24,26,32-33H,14-16H2,1-2H3/t2*22-,25-,27-,28+,29+;22-,23-,25-,27+,28+;21-,24-,26-,27+,28+/m1111/s1
• InChIKey: LMFATTQPKHJJHH-TZOAVJDKSA-N
• XLogP: 11.48
• TPSA: 401.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2120.02
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-methyl-N-(oxetan-3-yl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(oxetan-3-yl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[methyl(oxetan-3-yl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile) (CID 159391784) is (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-methyl-N-(oxetan-3-yl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(oxetan-3-yl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[methyl(oxetan-3-yl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile).

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

The canonical SMILES for (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-methyl-N-(oxetan-3-yl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(oxetan-3-yl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[methyl(oxetan-3-yl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile) is COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N(C)C3COC3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN(C)C3COC3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN(C)C3COC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN(C)C3COC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.

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

The InChIKey is LMFATTQPKHJJHH-TZOAVJDKSA-N. The full InChI is InChI=1S/2C29H29N3O5.C28H27BrN2O6.C28H29BrN2O5/c2*1-32(21-16-36-17-21)15-22-25(19-6-4-3-5-7-19)29(20-10-8-18(12-30)9-11-20)28(34,27(22)33)26-23(35-2)13-31-14-24(26)37-29;1-31(19-14-36-15-19)26(33)22-23(16-6-4-3-5-7-16)28(17-8-10-18(29)11-9-17)27(34,25(22)32)24-20(35-2)12-30-13-21(24)37-28;1-31(20-15-35-16-20)14-21-24(17-6-4-3-5-7-17)28(18-8-10-19(29)11-9-18)27(33,26(21)32)25-22(34-2)12-30-13-23(25)36-28/h2*3-11,13-14,21-22,25,27,33-34H,15-17H2,1-2H3;3-13,19,22-23,25,32,34H,14-15H2,1-2H3;3-13,20-21,24,26,32-33H,14-16H2,1-2H3/t2*22-,25-,27-,28+,29+;22-,23-,25-,27+,28+;21-,24-,26-,27+,28+/m1111/s1.

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

(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-methyl-N-(oxetan-3-yl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(oxetan-3-yl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[methyl(oxetan-3-yl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile) has a molecular weight of 2120.02 g/mol, XLogP of 11.48, 23 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-methyl-N-(oxetan-3-yl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(oxetan-3-yl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[methyl(oxetan-3-yl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile) is sourced from PubChem (CID 159391784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).