(2R,3R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carbonitrile

C23H16BrClN2O2 — CID 129138769

IUPAC(2R,3R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carbonitrile
SMILESN#C[C@H]1C[C@@H](c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3[C@]12O
InChIInChI=1S/C23H16BrClN2O2/c24-17-8-6-15(7-9-17)23-19(14-4-2-1-3-5-14)10-16(12-26)22(23,28)21-20(29-23)11-18(25)13-27-21/h1-9,11,13,16,19,28H,10H2/t16-,19+,22-,23+/m1/s1
InChIKeyPNYXJAFWZKZING-VEHDBQEHSA-N
MW467.75 g/mol
LogP5.30
Rot. Bonds2

About (2R,3R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carbonitrile

(2R,3R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carbonitrile (PubChem CID 129138769) has the molecular formula C23H16BrClN2O2 and a molecular weight of 467.75 g/mol. Its IUPAC name is (2R,3R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carbonitrile.

Molecular Properties

Compound Name(2R,3R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carbonitrile
PubChem CID129138769
Molecular FormulaC23H16BrClN2O2
Molecular Weight467.75 g/mol
Exact Mass466.01
IUPAC Name(2R,3R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carbonitrile
SMILESN#C[C@H]1C[C@@H](c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3[C@]12O
InChIInChI=1S/C23H16BrClN2O2/c24-17-8-6-15(7-9-17)23-19(14-4-2-1-3-5-14)10-16(12-26)22(23,28)21-20(29-23)11-18(25)13-27-21/h1-9,11,13,16,19,28H,10H2/t16-,19+,22-,23+/m1/s1
InChIKeyPNYXJAFWZKZING-VEHDBQEHSA-N
XLogP5.30
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.75
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carbonitrile?
The IUPAC name of (2R,3R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carbonitrile (CID 129138769) is (2R,3R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carbonitrile.
What is the SMILES notation for (2R,3R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carbonitrile?
The canonical SMILES for (2R,3R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carbonitrile is N#C[C@H]1C[C@@H](c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3[C@]12O.
What is the InChIKey of (2R,3R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carbonitrile?
The InChIKey is PNYXJAFWZKZING-VEHDBQEHSA-N. The full InChI is InChI=1S/C23H16BrClN2O2/c24-17-8-6-15(7-9-17)23-19(14-4-2-1-3-5-14)10-16(12-26)22(23,28)21-20(29-23)11-18(25)13-27-21/h1-9,11,13,16,19,28H,10H2/t16-,19+,22-,23+/m1/s1.
What are the key properties of (2R,3R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carbonitrile?
(2R,3R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carbonitrile has a molecular weight of 467.75 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carbonitrile is sourced from PubChem (CID 129138769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).