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 129138923

IUPAC6-(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(c2ccccc2)C2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3C21O
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
InChIKeyPITIPSPNJSLOOD-UHFFFAOYSA-N
MW510.72 g/mol
LogP4.09
Rot. Bonds2

About 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

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 129138923) has the molecular formula C22H15BrClF2NO4 and a molecular weight of 510.72 g/mol. Its IUPAC name is 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 Name6-(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 CID129138923
Molecular FormulaC22H15BrClF2NO4
Molecular Weight510.72 g/mol
Exact Mass508.98
IUPAC Name6-(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(c2ccccc2)C2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3C21O
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
InChIKeyPITIPSPNJSLOOD-UHFFFAOYSA-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'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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 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 129138923) is 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 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 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(c2ccccc2)C2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3C21O.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 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?
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 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 129138923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).