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

C26H26BrFN2O4 — CID 129138558

About 6-(4-bromophenyl)-4-[(2-fluoroethylamino)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-fluoroethylamino)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 129138558) has the molecular formula C26H26BrFN2O4 and a molecular weight of 529.41 g/mol. Its IUPAC name is 6-(4-bromophenyl)-4-[(2-fluoroethylamino)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-fluoroethylamino)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: 129138558
• Molecular Formula: C26H26BrFN2O4
• Molecular Weight: 529.41 g/mol
• Exact Mass: 528.11
• IUPAC Name: 6-(4-bromophenyl)-4-[(2-fluoroethylamino)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(CNCCF)C(c3ccccc3)C1(c1ccc(Br)cc1)O2
• InChI: InChI=1S/C26H26BrFN2O4/c1-33-20-14-30-15-21-23(20)25(32)24(31)19(13-29-12-11-28)22(16-5-3-2-4-6-16)26(25,34-21)17-7-9-18(27)10-8-17/h2-10,14-15,19,22,24,29,31-32H,11-13H2,1H3
• InChIKey: DXJBSZTYDFOBET-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 83.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.41
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-4-[(2-fluoroethylamino)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-fluoroethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol (CID 129138558) is 6-(4-bromophenyl)-4-[(2-fluoroethylamino)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-fluoroethylamino)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-fluoroethylamino)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(CNCCF)C(c3ccccc3)C1(c1ccc(Br)cc1)O2.

What is the InChIKey of 6-(4-bromophenyl)-4-[(2-fluoroethylamino)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 DXJBSZTYDFOBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrFN2O4/c1-33-20-14-30-15-21-23(20)25(32)24(31)19(13-29-12-11-28)22(16-5-3-2-4-6-16)26(25,34-21)17-7-9-18(27)10-8-17/h2-10,14-15,19,22,24,29,31-32H,11-13H2,1H3.

What are the key properties of 6-(4-bromophenyl)-4-[(2-fluoroethylamino)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-fluoroethylamino)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 529.41 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-bromophenyl)-4-[(2-fluoroethylamino)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 129138558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).