4-[(2S,3R,4S,5S,6R)-4-[[2,2-difluoroethyl(methyl)amino]methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile

C28H27F2N3O4 — CID 129138910

About 4-[(2S,3R,4S,5S,6R)-4-[[2,2-difluoroethyl(methyl)amino]methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile

4-[(2S,3R,4S,5S,6R)-4-[[2,2-difluoroethyl(methyl)amino]methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (PubChem CID 129138910) has the molecular formula C28H27F2N3O4 and a molecular weight of 507.54 g/mol. Its IUPAC name is 4-[(2S,3R,4S,5S,6R)-4-[[2,2-difluoroethyl(methyl)amino]methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(2S,3R,4S,5S,6R)-4-[[2,2-difluoroethyl(methyl)amino]methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
• PubChem CID: 129138910
• Molecular Formula: C28H27F2N3O4
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.20
• IUPAC Name: 4-[(2S,3R,4S,5S,6R)-4-[[2,2-difluoroethyl(methyl)amino]methyl]-2,3-dihydroxy-12-methoxy-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](CN(C)CC(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
• InChI: InChI=1S/C28H27F2N3O4/c1-33(16-23(29)30)15-20-24(18-6-4-3-5-7-18)28(19-10-8-17(12-31)9-11-19)27(35,26(20)34)25-21(36-2)13-32-14-22(25)37-28/h3-11,13-14,20,23-24,26,34-35H,15-16H2,1-2H3/t20-,24-,26-,27+,28+/m1/s1
• InChIKey: HSSBQZVQMGXNQQ-IKTDPHNRSA-N
• XLogP: 3.41
• TPSA: 98.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[(2S,3R,4S,5S,6R)-4-[[2,2-difluoroethyl(methyl)amino]methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (CID 129138910) is 4-[(2S,3R,4S,5S,6R)-4-[[2,2-difluoroethyl(methyl)amino]methyl]-2,3-dihydroxy-12-methoxy-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 4-[(2S,3R,4S,5S,6R)-4-[[2,2-difluoroethyl(methyl)amino]methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?

The canonical SMILES for 4-[(2S,3R,4S,5S,6R)-4-[[2,2-difluoroethyl(methyl)amino]methyl]-2,3-dihydroxy-12-methoxy-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](CN(C)CC(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.

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

The InChIKey is HSSBQZVQMGXNQQ-IKTDPHNRSA-N. The full InChI is InChI=1S/C28H27F2N3O4/c1-33(16-23(29)30)15-20-24(18-6-4-3-5-7-18)28(19-10-8-17(12-31)9-11-19)27(35,26(20)34)25-21(36-2)13-32-14-22(25)37-28/h3-11,13-14,20,23-24,26,34-35H,15-16H2,1-2H3/t20-,24-,26-,27+,28+/m1/s1.

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

4-[(2S,3R,4S,5S,6R)-4-[[2,2-difluoroethyl(methyl)amino]methyl]-2,3-dihydroxy-12-methoxy-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 507.54 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,3R,4S,5S,6R)-4-[[2,2-difluoroethyl(methyl)amino]methyl]-2,3-dihydroxy-12-methoxy-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 129138910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).