4-[(2S,3R,4S,5S,6R)-4-[(3,3-difluoroazetidin-1-yl)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

C28H25F2N3O4 — CID 129138718

IUPAC4-[(2S,3R,4S,5S,6R)-4-[(3,3-difluoroazetidin-1-yl)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
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN3CC(F)(F)C3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C28H25F2N3O4/c1-36-21-12-32-13-22-24(21)27(35)25(34)20(14-33-15-26(29,30)16-33)23(18-5-3-2-4-6-18)28(27,37-22)19-9-7-17(11-31)8-10-19/h2-10,12-13,20,23,25,34-35H,14-16H2,1H3/t20-,23-,25-,27+,28+/m1/s1
InChIKeyFSWBEBGEITWPMH-WZWZCULESA-N
MW505.52 g/mol
LogP3.16
Rot. Bonds5

About 4-[(2S,3R,4S,5S,6R)-4-[(3,3-difluoroazetidin-1-yl)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-[(3,3-difluoroazetidin-1-yl)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 129138718) has the molecular formula C28H25F2N3O4 and a molecular weight of 505.52 g/mol. Its IUPAC name is 4-[(2S,3R,4S,5S,6R)-4-[(3,3-difluoroazetidin-1-yl)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 Name4-[(2S,3R,4S,5S,6R)-4-[(3,3-difluoroazetidin-1-yl)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 CID129138718
Molecular FormulaC28H25F2N3O4
Molecular Weight505.52 g/mol
Exact Mass505.18
IUPAC Name4-[(2S,3R,4S,5S,6R)-4-[(3,3-difluoroazetidin-1-yl)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
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN3CC(F)(F)C3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C28H25F2N3O4/c1-36-21-12-32-13-22-24(21)27(35)25(34)20(14-33-15-26(29,30)16-33)23(18-5-3-2-4-6-18)28(27,37-22)19-9-7-17(11-31)8-10-19/h2-10,12-13,20,23,25,34-35H,14-16H2,1H3/t20-,23-,25-,27+,28+/m1/s1
InChIKeyFSWBEBGEITWPMH-WZWZCULESA-N
XLogP3.16
TPSA98.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(2S,3R,4S,5S,6R)-4-[(3,3-difluoroazetidin-1-yl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4S,5S,6R)-4-[(3,3-difluoroazetidin-1-yl)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-[(3,3-difluoroazetidin-1-yl)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 129138718) is 4-[(2S,3R,4S,5S,6R)-4-[(3,3-difluoroazetidin-1-yl)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-[(3,3-difluoroazetidin-1-yl)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-[(3,3-difluoroazetidin-1-yl)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](CN3CC(F)(F)C3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.
What is the InChIKey of 4-[(2S,3R,4S,5S,6R)-4-[(3,3-difluoroazetidin-1-yl)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 FSWBEBGEITWPMH-WZWZCULESA-N. The full InChI is InChI=1S/C28H25F2N3O4/c1-36-21-12-32-13-22-24(21)27(35)25(34)20(14-33-15-26(29,30)16-33)23(18-5-3-2-4-6-18)28(27,37-22)19-9-7-17(11-31)8-10-19/h2-10,12-13,20,23,25,34-35H,14-16H2,1H3/t20-,23-,25-,27+,28+/m1/s1.
What are the key properties of 4-[(2S,3R,4S,5S,6R)-4-[(3,3-difluoroazetidin-1-yl)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-[(3,3-difluoroazetidin-1-yl)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 505.52 g/mol, XLogP of 3.16, 5 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-[(3,3-difluoroazetidin-1-yl)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 129138718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).