4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(3,3-difluoroazetidin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile

C28H24ClF2N3O4 — CID 129138536

IUPAC4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(3,3-difluoroazetidin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
SMILESCOc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](CN3CC(F)(F)C3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C28H24ClF2N3O4/c1-37-25-23-20(11-21(29)33-25)38-28(18-9-7-16(12-32)8-10-18)22(17-5-3-2-4-6-17)19(24(35)27(23,28)36)13-34-14-26(30,31)15-34/h2-11,19,22,24,35-36H,13-15H2,1H3/t19-,22-,24-,27+,28+/m1/s1
InChIKeyMBMWVFNEHILKLR-BVGNYRDYSA-N
MW539.97 g/mol
LogP3.82
Rot. Bonds5

About 4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(3,3-difluoroazetidin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile

4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(3,3-difluoroazetidin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (PubChem CID 129138536) has the molecular formula C28H24ClF2N3O4 and a molecular weight of 539.97 g/mol. Its IUPAC name is 4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(3,3-difluoroazetidin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(3,3-difluoroazetidin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
PubChem CID129138536
Molecular FormulaC28H24ClF2N3O4
Molecular Weight539.97 g/mol
Exact Mass539.14
IUPAC Name4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(3,3-difluoroazetidin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
SMILESCOc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](CN3CC(F)(F)C3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C28H24ClF2N3O4/c1-37-25-23-20(11-21(29)33-25)38-28(18-9-7-16(12-32)8-10-18)22(17-5-3-2-4-6-17)19(24(35)27(23,28)36)13-34-14-26(30,31)15-34/h2-11,19,22,24,35-36H,13-15H2,1H3/t19-,22-,24-,27+,28+/m1/s1
InChIKeyMBMWVFNEHILKLR-BVGNYRDYSA-N
XLogP3.82
TPSA98.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.97
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(3,3-difluoroazetidin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-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)-10-chloro-4-[(3,3-difluoroazetidin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-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)-10-chloro-4-[(3,3-difluoroazetidin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (CID 129138536) is 4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(3,3-difluoroazetidin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-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)-10-chloro-4-[(3,3-difluoroazetidin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-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)-10-chloro-4-[(3,3-difluoroazetidin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile is COc1nc(Cl)cc2c1[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)-10-chloro-4-[(3,3-difluoroazetidin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
The InChIKey is MBMWVFNEHILKLR-BVGNYRDYSA-N. The full InChI is InChI=1S/C28H24ClF2N3O4/c1-37-25-23-20(11-21(29)33-25)38-28(18-9-7-16(12-32)8-10-18)22(17-5-3-2-4-6-17)19(24(35)27(23,28)36)13-34-14-26(30,31)15-34/h2-11,19,22,24,35-36H,13-15H2,1H3/t19-,22-,24-,27+,28+/m1/s1.
What are the key properties of 4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(3,3-difluoroazetidin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(3,3-difluoroazetidin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile has a molecular weight of 539.97 g/mol, XLogP of 3.82, 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)-10-chloro-4-[(3,3-difluoroazetidin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile is sourced from PubChem (CID 129138536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).