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

C27H25BrF2N2O5 — CID 129138730

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

6-(4-bromophenyl)-N-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-N-methyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide (PubChem CID 129138730) has the molecular formula C27H25BrF2N2O5 and a molecular weight of 575.41 g/mol. Its IUPAC name is 6-(4-bromophenyl)-N-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-N-methyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide.

Molecular Properties

• Compound Name: 6-(4-bromophenyl)-N-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-N-methyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
• PubChem CID: 129138730
• Molecular Formula: C27H25BrF2N2O5
• Molecular Weight: 575.41 g/mol
• Exact Mass: 574.09
• IUPAC Name: 6-(4-bromophenyl)-N-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-N-methyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
• SMILES: COc1cncc2c1C1(O)C(O)C(C(=O)N(C)CC(F)F)C(c3ccccc3)C1(c1ccc(Br)cc1)O2
• InChI: InChI=1S/C27H25BrF2N2O5/c1-32(14-20(29)30)25(34)21-22(15-6-4-3-5-7-15)27(16-8-10-17(28)11-9-16)26(35,24(21)33)23-18(36-2)12-31-13-19(23)37-27/h3-13,20-22,24,33,35H,14H2,1-2H3
• InChIKey: GMLWYTUVDFBEAL-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 92.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.41
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-N-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-N-methyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?

The IUPAC name of 6-(4-bromophenyl)-N-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-N-methyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide (CID 129138730) is 6-(4-bromophenyl)-N-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-N-methyl-5-phenyl-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)-N-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-N-methyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?

The canonical SMILES for 6-(4-bromophenyl)-N-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-N-methyl-5-phenyl-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)N(C)CC(F)F)C(c3ccccc3)C1(c1ccc(Br)cc1)O2.

What is the InChIKey of 6-(4-bromophenyl)-N-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-N-methyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?

The InChIKey is GMLWYTUVDFBEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrF2N2O5/c1-32(14-20(29)30)25(34)21-22(15-6-4-3-5-7-15)27(16-8-10-17(28)11-9-16)26(35,24(21)33)23-18(36-2)12-31-13-19(23)37-27/h3-13,20-22,24,33,35H,14H2,1-2H3.

What are the key properties of 6-(4-bromophenyl)-N-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-N-methyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?

6-(4-bromophenyl)-N-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-N-methyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide has a molecular weight of 575.41 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-bromophenyl)-N-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-N-methyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide is sourced from PubChem (CID 129138730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).