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

C28H27F2N3O4 — CID 129138478

IUPAC4-[(2R,3R,4R,5S,6R)-3-[(2,2-difluoroethylamino)methyl]-2-hydroxy-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
SMILESCOc1cncc2c1[C@]1(O)[C@@H](CNCC(F)F)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C28H27F2N3O4/c1-36-22-13-33-14-23-26(22)27(35)21(12-32-15-24(29)30)20(16-34)25(18-5-3-2-4-6-18)28(27,37-23)19-9-7-17(11-31)8-10-19/h2-10,13-14,20-21,24-25,32,34-35H,12,15-16H2,1H3/t20-,21-,25+,27+,28-/m0/s1
InChIKeyJTQHCIKWZBGOKB-JPGABAIZSA-N
MW507.54 g/mol
LogP3.31
Rot. Bonds8

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

4-[(2R,3R,4R,5S,6R)-3-[(2,2-difluoroethylamino)methyl]-2-hydroxy-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (PubChem CID 129138478) has the molecular formula C28H27F2N3O4 and a molecular weight of 507.54 g/mol. Its IUPAC name is 4-[(2R,3R,4R,5S,6R)-3-[(2,2-difluoroethylamino)methyl]-2-hydroxy-4-(hydroxymethyl)-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 Name4-[(2R,3R,4R,5S,6R)-3-[(2,2-difluoroethylamino)methyl]-2-hydroxy-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
PubChem CID129138478
Molecular FormulaC28H27F2N3O4
Molecular Weight507.54 g/mol
Exact Mass507.20
IUPAC Name4-[(2R,3R,4R,5S,6R)-3-[(2,2-difluoroethylamino)methyl]-2-hydroxy-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
SMILESCOc1cncc2c1[C@]1(O)[C@@H](CNCC(F)F)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C28H27F2N3O4/c1-36-22-13-33-14-23-26(22)27(35)21(12-32-15-24(29)30)20(16-34)25(18-5-3-2-4-6-18)28(27,37-23)19-9-7-17(11-31)8-10-19/h2-10,13-14,20-21,24-25,32,34-35H,12,15-16H2,1H3/t20-,21-,25+,27+,28-/m0/s1
InChIKeyJTQHCIKWZBGOKB-JPGABAIZSA-N
XLogP3.31
TPSA107.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[(2R,3R,4R,5S,6R)-3-[(2,2-difluoroethylamino)methyl]-2-hydroxy-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R,4R,5S,6R)-3-[(2,2-difluoroethylamino)methyl]-2-hydroxy-4-(hydroxymethyl)-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-[(2R,3R,4R,5S,6R)-3-[(2,2-difluoroethylamino)methyl]-2-hydroxy-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (CID 129138478) is 4-[(2R,3R,4R,5S,6R)-3-[(2,2-difluoroethylamino)methyl]-2-hydroxy-4-(hydroxymethyl)-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-[(2R,3R,4R,5S,6R)-3-[(2,2-difluoroethylamino)methyl]-2-hydroxy-4-(hydroxymethyl)-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-[(2R,3R,4R,5S,6R)-3-[(2,2-difluoroethylamino)methyl]-2-hydroxy-4-(hydroxymethyl)-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](CNCC(F)F)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.
What is the InChIKey of 4-[(2R,3R,4R,5S,6R)-3-[(2,2-difluoroethylamino)methyl]-2-hydroxy-4-(hydroxymethyl)-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 JTQHCIKWZBGOKB-JPGABAIZSA-N. The full InChI is InChI=1S/C28H27F2N3O4/c1-36-22-13-33-14-23-26(22)27(35)21(12-32-15-24(29)30)20(16-34)25(18-5-3-2-4-6-18)28(27,37-23)19-9-7-17(11-31)8-10-19/h2-10,13-14,20-21,24-25,32,34-35H,12,15-16H2,1H3/t20-,21-,25+,27+,28-/m0/s1.
What are the key properties of 4-[(2R,3R,4R,5S,6R)-3-[(2,2-difluoroethylamino)methyl]-2-hydroxy-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
4-[(2R,3R,4R,5S,6R)-3-[(2,2-difluoroethylamino)methyl]-2-hydroxy-4-(hydroxymethyl)-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 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R,4R,5S,6R)-3-[(2,2-difluoroethylamino)methyl]-2-hydroxy-4-(hydroxymethyl)-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 129138478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).