7-[(3-bromophenyl)-[(5-methyl-1,2-oxazol-3-yl)amino]methyl]quinolin-8-ol

C20H16BrN3O2 — CID 4583594

About 7-[(3-bromophenyl)-[(5-methyl-1,2-oxazol-3-yl)amino]methyl]quinolin-8-ol

7-[(3-bromophenyl)-[(5-methyl-1,2-oxazol-3-yl)amino]methyl]quinolin-8-ol (PubChem CID 4583594) has the molecular formula C20H16BrN3O2 and a molecular weight of 410.27 g/mol. Its IUPAC name is 7-[(3-bromophenyl)-[(5-methyl-1,2-oxazol-3-yl)amino]methyl]quinolin-8-ol.

Molecular Properties

• Compound Name: 7-[(3-bromophenyl)-[(5-methyl-1,2-oxazol-3-yl)amino]methyl]quinolin-8-ol
• PubChem CID: 4583594
• Molecular Formula: C20H16BrN3O2
• Molecular Weight: 410.27 g/mol
• Exact Mass: 409.04
• IUPAC Name: 7-[(3-bromophenyl)-[(5-methyl-1,2-oxazol-3-yl)amino]methyl]quinolin-8-ol
• SMILES: Cc1cc(NC(c2cccc(Br)c2)c2ccc3cccnc3c2O)no1
• InChI: InChI=1S/C20H16BrN3O2/c1-12-10-17(24-26-12)23-18(14-4-2-6-15(21)11-14)16-8-7-13-5-3-9-22-19(13)20(16)25/h2-11,18,25H,1H3,(H,23,24)
• InChIKey: BECYYTNLACTYRC-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 71.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.27
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)-[(5-methyl-1,2-oxazol-3-yl)amino]methyl]quinolin-8-ol?

The IUPAC name of 7-[(3-bromophenyl)-[(5-methyl-1,2-oxazol-3-yl)amino]methyl]quinolin-8-ol (CID 4583594) is 7-[(3-bromophenyl)-[(5-methyl-1,2-oxazol-3-yl)amino]methyl]quinolin-8-ol.

What is the SMILES notation for 7-[(3-bromophenyl)-[(5-methyl-1,2-oxazol-3-yl)amino]methyl]quinolin-8-ol?

The canonical SMILES for 7-[(3-bromophenyl)-[(5-methyl-1,2-oxazol-3-yl)amino]methyl]quinolin-8-ol is Cc1cc(NC(c2cccc(Br)c2)c2ccc3cccnc3c2O)no1.

What is the InChIKey of 7-[(3-bromophenyl)-[(5-methyl-1,2-oxazol-3-yl)amino]methyl]quinolin-8-ol?

The InChIKey is BECYYTNLACTYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O2/c1-12-10-17(24-26-12)23-18(14-4-2-6-15(21)11-14)16-8-7-13-5-3-9-22-19(13)20(16)25/h2-11,18,25H,1H3,(H,23,24).

What are the key properties of 7-[(3-bromophenyl)-[(5-methyl-1,2-oxazol-3-yl)amino]methyl]quinolin-8-ol?

7-[(3-bromophenyl)-[(5-methyl-1,2-oxazol-3-yl)amino]methyl]quinolin-8-ol has a molecular weight of 410.27 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-bromophenyl)-[(5-methyl-1,2-oxazol-3-yl)amino]methyl]quinolin-8-ol is sourced from PubChem (CID 4583594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).