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

C22H15BrClF2NO3 — CID 129138993

IUPAC(2S,3S,5S,6R)-6-(4-bromophenyl)-10-chloro-4,4-difluoro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol
SMILESO[C@@H]1C(F)(F)[C@@H](c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3[C@]12O
InChIInChI=1S/C22H15BrClF2NO3/c23-14-8-6-13(7-9-14)21-17(12-4-2-1-3-5-12)22(25,26)19(28)20(21,29)18-16(30-21)10-15(24)11-27-18/h1-11,17,19,28-29H/t17-,19-,20-,21-/m0/s1
InChIKeyDBDVWYRMVFXLNF-VMXMFDLUSA-N
MW494.72 g/mol
LogP4.77
Rot. Bonds2

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

(2S,3S,5S,6R)-6-(4-bromophenyl)-10-chloro-4,4-difluoro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol (PubChem CID 129138993) has the molecular formula C22H15BrClF2NO3 and a molecular weight of 494.72 g/mol. Its IUPAC name is (2S,3S,5S,6R)-6-(4-bromophenyl)-10-chloro-4,4-difluoro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol.

Molecular Properties

Compound Name(2S,3S,5S,6R)-6-(4-bromophenyl)-10-chloro-4,4-difluoro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol
PubChem CID129138993
Molecular FormulaC22H15BrClF2NO3
Molecular Weight494.72 g/mol
Exact Mass492.99
IUPAC Name(2S,3S,5S,6R)-6-(4-bromophenyl)-10-chloro-4,4-difluoro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol
SMILESO[C@@H]1C(F)(F)[C@@H](c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3[C@]12O
InChIInChI=1S/C22H15BrClF2NO3/c23-14-8-6-13(7-9-14)21-17(12-4-2-1-3-5-12)22(25,26)19(28)20(21,29)18-16(30-21)10-15(24)11-27-18/h1-11,17,19,28-29H/t17-,19-,20-,21-/m0/s1
InChIKeyDBDVWYRMVFXLNF-VMXMFDLUSA-N
XLogP4.77
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.72
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S,6R)-6-(4-bromophenyl)-10-chloro-4,4-difluoro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol?
The IUPAC name of (2S,3S,5S,6R)-6-(4-bromophenyl)-10-chloro-4,4-difluoro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol (CID 129138993) is (2S,3S,5S,6R)-6-(4-bromophenyl)-10-chloro-4,4-difluoro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol.
What is the SMILES notation for (2S,3S,5S,6R)-6-(4-bromophenyl)-10-chloro-4,4-difluoro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol?
The canonical SMILES for (2S,3S,5S,6R)-6-(4-bromophenyl)-10-chloro-4,4-difluoro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol is O[C@@H]1C(F)(F)[C@@H](c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3[C@]12O.
What is the InChIKey of (2S,3S,5S,6R)-6-(4-bromophenyl)-10-chloro-4,4-difluoro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol?
The InChIKey is DBDVWYRMVFXLNF-VMXMFDLUSA-N. The full InChI is InChI=1S/C22H15BrClF2NO3/c23-14-8-6-13(7-9-14)21-17(12-4-2-1-3-5-12)22(25,26)19(28)20(21,29)18-16(30-21)10-15(24)11-27-18/h1-11,17,19,28-29H/t17-,19-,20-,21-/m0/s1.
What are the key properties of (2S,3S,5S,6R)-6-(4-bromophenyl)-10-chloro-4,4-difluoro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol?
(2S,3S,5S,6R)-6-(4-bromophenyl)-10-chloro-4,4-difluoro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol has a molecular weight of 494.72 g/mol, XLogP of 4.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S,6R)-6-(4-bromophenyl)-10-chloro-4,4-difluoro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol is sourced from PubChem (CID 129138993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).