(2R,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-2,3,3-triol

C22H15BrClF2NO4 — CID 129138920

IUPAC(2R,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-2,3,3-triol
SMILESOC1(O)C(F)(F)[C@@H](c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3[C@]12O
InChIInChI=1S/C22H15BrClF2NO4/c23-14-8-6-13(7-9-14)19-17(12-4-2-1-3-5-12)21(25,26)22(29,30)20(19,28)18-16(31-19)10-15(24)11-27-18/h1-11,17,28-30H/t17-,19-,20+/m0/s1
InChIKeyPITIPSPNJSLOOD-YSIASYRMSA-N
MW510.72 g/mol
LogP4.09
Rot. Bonds2

About (2R,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-2,3,3-triol

(2R,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-2,3,3-triol (PubChem CID 129138920) has the molecular formula C22H15BrClF2NO4 and a molecular weight of 510.72 g/mol. Its IUPAC name is (2R,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-2,3,3-triol.

Molecular Properties

Compound Name(2R,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-2,3,3-triol
PubChem CID129138920
Molecular FormulaC22H15BrClF2NO4
Molecular Weight510.72 g/mol
Exact Mass508.98
IUPAC Name(2R,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-2,3,3-triol
SMILESOC1(O)C(F)(F)[C@@H](c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3[C@]12O
InChIInChI=1S/C22H15BrClF2NO4/c23-14-8-6-13(7-9-14)19-17(12-4-2-1-3-5-12)21(25,26)22(29,30)20(19,28)18-16(31-19)10-15(24)11-27-18/h1-11,17,28-30H/t17-,19-,20+/m0/s1
InChIKeyPITIPSPNJSLOOD-YSIASYRMSA-N
XLogP4.09
TPSA82.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.72
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,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-2,3,3-triol?
The IUPAC name of (2R,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-2,3,3-triol (CID 129138920) is (2R,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-2,3,3-triol.
What is the SMILES notation for (2R,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-2,3,3-triol?
The canonical SMILES for (2R,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-2,3,3-triol is OC1(O)C(F)(F)[C@@H](c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3[C@]12O.
What is the InChIKey of (2R,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-2,3,3-triol?
The InChIKey is PITIPSPNJSLOOD-YSIASYRMSA-N. The full InChI is InChI=1S/C22H15BrClF2NO4/c23-14-8-6-13(7-9-14)19-17(12-4-2-1-3-5-12)21(25,26)22(29,30)20(19,28)18-16(31-19)10-15(24)11-27-18/h1-11,17,28-30H/t17-,19-,20+/m0/s1.
What are the key properties of (2R,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-2,3,3-triol?
(2R,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-2,3,3-triol has a molecular weight of 510.72 g/mol, XLogP of 4.09, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,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-2,3,3-triol is sourced from PubChem (CID 129138920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).