6-(4-bromophenyl)-4-[[2-fluoroethyl(methyl)amino]methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol

C27H28BrFN2O4 — CID 129139457

About 6-(4-bromophenyl)-4-[[2-fluoroethyl(methyl)amino]methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol

6-(4-bromophenyl)-4-[[2-fluoroethyl(methyl)amino]methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol (PubChem CID 129139457) has the molecular formula C27H28BrFN2O4 and a molecular weight of 543.43 g/mol. Its IUPAC name is 6-(4-bromophenyl)-4-[[2-fluoroethyl(methyl)amino]methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol.

Molecular Properties

• Compound Name: 6-(4-bromophenyl)-4-[[2-fluoroethyl(methyl)amino]methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
• PubChem CID: 129139457
• Molecular Formula: C27H28BrFN2O4
• Molecular Weight: 543.43 g/mol
• Exact Mass: 542.12
• IUPAC Name: 6-(4-bromophenyl)-4-[[2-fluoroethyl(methyl)amino]methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
• SMILES: COc1cncc2c1C1(O)C(O)C(CN(C)CCF)C(c3ccccc3)C1(c1ccc(Br)cc1)O2
• InChI: InChI=1S/C27H28BrFN2O4/c1-31(13-12-29)16-20-23(17-6-4-3-5-7-17)27(18-8-10-19(28)11-9-18)26(33,25(20)32)24-21(34-2)14-30-15-22(24)35-27/h3-11,14-15,20,23,25,32-33H,12-13,16H2,1-2H3
• InChIKey: CYHFOGOTQPYRRO-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 75.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.43
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-(4-bromophenyl)-4-[[2-fluoroethyl(methyl)amino]methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol (CID 129139457) is 6-(4-bromophenyl)-4-[[2-fluoroethyl(methyl)amino]methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol.

What is the SMILES notation for 6-(4-bromophenyl)-4-[[2-fluoroethyl(methyl)amino]methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?

The canonical SMILES for 6-(4-bromophenyl)-4-[[2-fluoroethyl(methyl)amino]methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol is COc1cncc2c1C1(O)C(O)C(CN(C)CCF)C(c3ccccc3)C1(c1ccc(Br)cc1)O2.

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

The InChIKey is CYHFOGOTQPYRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrFN2O4/c1-31(13-12-29)16-20-23(17-6-4-3-5-7-17)27(18-8-10-19(28)11-9-18)26(33,25(20)32)24-21(34-2)14-30-15-22(24)35-27/h3-11,14-15,20,23,25,32-33H,12-13,16H2,1-2H3.

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

6-(4-bromophenyl)-4-[[2-fluoroethyl(methyl)amino]methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol has a molecular weight of 543.43 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-bromophenyl)-4-[[2-fluoroethyl(methyl)amino]methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol is sourced from PubChem (CID 129139457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).