6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide

C26H22BrF3N2O5 — CID 129139180

IUPAC6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
SMILESCOc1cncc2c1C1(O)C(O)C(C(=O)NCC(F)(F)F)C(c3ccccc3)C1(c1ccc(Br)cc1)O2
InChIInChI=1S/C26H22BrF3N2O5/c1-36-17-11-31-12-18-21(17)25(35)22(33)19(23(34)32-13-24(28,29)30)20(14-5-3-2-4-6-14)26(25,37-18)15-7-9-16(27)10-8-15/h2-12,19-20,22,33,35H,13H2,1H3,(H,32,34)
InChIKeyZRYGVDXVESVLDP-UHFFFAOYSA-N
MW579.37 g/mol
LogP3.78
Rot. Bonds5

About 6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide

6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide (PubChem CID 129139180) has the molecular formula C26H22BrF3N2O5 and a molecular weight of 579.37 g/mol. Its IUPAC name is 6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide.

Molecular Properties

Compound Name6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
PubChem CID129139180
Molecular FormulaC26H22BrF3N2O5
Molecular Weight579.37 g/mol
Exact Mass578.07
IUPAC Name6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
SMILESCOc1cncc2c1C1(O)C(O)C(C(=O)NCC(F)(F)F)C(c3ccccc3)C1(c1ccc(Br)cc1)O2
InChIInChI=1S/C26H22BrF3N2O5/c1-36-17-11-31-12-18-21(17)25(35)22(33)19(23(34)32-13-24(28,29)30)20(14-5-3-2-4-6-14)26(25,37-18)15-7-9-16(27)10-8-15/h2-12,19-20,22,33,35H,13H2,1H3,(H,32,34)
InChIKeyZRYGVDXVESVLDP-UHFFFAOYSA-N
XLogP3.78
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.37
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
The IUPAC name of 6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide (CID 129139180) is 6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide.
What is the SMILES notation for 6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
The canonical SMILES for 6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide is COc1cncc2c1C1(O)C(O)C(C(=O)NCC(F)(F)F)C(c3ccccc3)C1(c1ccc(Br)cc1)O2.
What is the InChIKey of 6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
The InChIKey is ZRYGVDXVESVLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrF3N2O5/c1-36-17-11-31-12-18-21(17)25(35)22(33)19(23(34)32-13-24(28,29)30)20(14-5-3-2-4-6-14)26(25,37-18)15-7-9-16(27)10-8-15/h2-12,19-20,22,33,35H,13H2,1H3,(H,32,34).
What are the key properties of 6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide has a molecular weight of 579.37 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide is sourced from PubChem (CID 129139180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).