methyl (2R,3S,4R,5S,6R)-6-(4-bromophenyl)-3-cyano-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate

C26H21BrN2O5 — CID 155631828

About methyl (2R,3S,4R,5S,6R)-6-(4-bromophenyl)-3-cyano-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate

methyl (2R,3S,4R,5S,6R)-6-(4-bromophenyl)-3-cyano-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate (PubChem CID 155631828) has the molecular formula C26H21BrN2O5 and a molecular weight of 521.37 g/mol. Its IUPAC name is methyl (2R,3S,4R,5S,6R)-6-(4-bromophenyl)-3-cyano-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3S,4R,5S,6R)-6-(4-bromophenyl)-3-cyano-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate
• PubChem CID: 155631828
• Molecular Formula: C26H21BrN2O5
• Molecular Weight: 521.37 g/mol
• Exact Mass: 520.06
• IUPAC Name: methyl (2R,3S,4R,5S,6R)-6-(4-bromophenyl)-3-cyano-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate
• SMILES: COC(=O)[C@H]1[C@@H](C#N)[C@@]2(O)c3c(OC)cncc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1
• InChI: InChI=1S/C26H21BrN2O5/c1-32-19-13-29-14-20-23(19)25(31)18(12-28)21(24(30)33-2)22(15-6-4-3-5-7-15)26(25,34-20)16-8-10-17(27)11-9-16/h3-11,13-14,18,21-22,31H,1-2H3/t18-,21+,22-,25-,26+/m1/s1
• InChIKey: WCWITIKSSZIFKY-RVQVOEDGSA-N
• XLogP: 4.05
• TPSA: 101.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.37
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4R,5S,6R)-6-(4-bromophenyl)-3-cyano-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate?

The IUPAC name of methyl (2R,3S,4R,5S,6R)-6-(4-bromophenyl)-3-cyano-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate (CID 155631828) is methyl (2R,3S,4R,5S,6R)-6-(4-bromophenyl)-3-cyano-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate.

What is the SMILES notation for methyl (2R,3S,4R,5S,6R)-6-(4-bromophenyl)-3-cyano-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate?

The canonical SMILES for methyl (2R,3S,4R,5S,6R)-6-(4-bromophenyl)-3-cyano-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate is COC(=O)[C@H]1[C@@H](C#N)[C@@]2(O)c3c(OC)cncc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1.

What is the InChIKey of methyl (2R,3S,4R,5S,6R)-6-(4-bromophenyl)-3-cyano-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate?

The InChIKey is WCWITIKSSZIFKY-RVQVOEDGSA-N. The full InChI is InChI=1S/C26H21BrN2O5/c1-32-19-13-29-14-20-23(19)25(31)18(12-28)21(24(30)33-2)22(15-6-4-3-5-7-15)26(25,34-20)16-8-10-17(27)11-9-16/h3-11,13-14,18,21-22,31H,1-2H3/t18-,21+,22-,25-,26+/m1/s1.

What are the key properties of methyl (2R,3S,4R,5S,6R)-6-(4-bromophenyl)-3-cyano-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate?

methyl (2R,3S,4R,5S,6R)-6-(4-bromophenyl)-3-cyano-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate has a molecular weight of 521.37 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3S,4R,5S,6R)-6-(4-bromophenyl)-3-cyano-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate is sourced from PubChem (CID 155631828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).