4-[2-[[7-(2,1,3-benzoxadiazol-5-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile;(3Z)-penta-1,3-diene

C28H28N6O2 — CID 176991540

About 4-[2-[[7-(2,1,3-benzoxadiazol-5-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile;(3Z)-penta-1,3-diene

4-[2-[[7-(2,1,3-benzoxadiazol-5-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile;(3Z)-penta-1,3-diene (PubChem CID 176991540) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 4-[2-[[7-(2,1,3-benzoxadiazol-5-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile;(3Z)-penta-1,3-diene.

Molecular Properties

• Compound Name: 4-[2-[[7-(2,1,3-benzoxadiazol-5-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile;(3Z)-penta-1,3-diene
• PubChem CID: 176991540
• Molecular Formula: C28H28N6O2
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.23
• IUPAC Name: 4-[2-[[7-(2,1,3-benzoxadiazol-5-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile;(3Z)-penta-1,3-diene
• SMILES: C=C/C=C\C.N#Cc1ccc(CCNCC2CNc3cc(-c4ccc5nonc5c4)cnc3O2)cc1
• InChI: InChI=1S/C23H20N6O2.C5H8/c24-11-16-3-1-15(2-4-16)7-8-25-13-19-14-26-22-10-18(12-27-23(22)30-19)17-5-6-20-21(9-17)29-31-28-20;1-3-5-4-2/h1-6,9-10,12,19,25-26H,7-8,13-14H2;3-5H,1H2,2H3/b;5-4-
• InChIKey: JPFZTWQAYMUXGJ-GUHKXDMSSA-N
• XLogP: 4.91
• TPSA: 108.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[7-(2,1,3-benzoxadiazol-5-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile;(3Z)-penta-1,3-diene?

The IUPAC name of 4-[2-[[7-(2,1,3-benzoxadiazol-5-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile;(3Z)-penta-1,3-diene (CID 176991540) is 4-[2-[[7-(2,1,3-benzoxadiazol-5-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile;(3Z)-penta-1,3-diene.

What is the SMILES notation for 4-[2-[[7-(2,1,3-benzoxadiazol-5-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile;(3Z)-penta-1,3-diene?

The canonical SMILES for 4-[2-[[7-(2,1,3-benzoxadiazol-5-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile;(3Z)-penta-1,3-diene is C=C/C=C\C.N#Cc1ccc(CCNCC2CNc3cc(-c4ccc5nonc5c4)cnc3O2)cc1.

What is the InChIKey of 4-[2-[[7-(2,1,3-benzoxadiazol-5-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile;(3Z)-penta-1,3-diene?

The InChIKey is JPFZTWQAYMUXGJ-GUHKXDMSSA-N. The full InChI is InChI=1S/C23H20N6O2.C5H8/c24-11-16-3-1-15(2-4-16)7-8-25-13-19-14-26-22-10-18(12-27-23(22)30-19)17-5-6-20-21(9-17)29-31-28-20;1-3-5-4-2/h1-6,9-10,12,19,25-26H,7-8,13-14H2;3-5H,1H2,2H3/b;5-4-.

What are the key properties of 4-[2-[[7-(2,1,3-benzoxadiazol-5-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile;(3Z)-penta-1,3-diene?

4-[2-[[7-(2,1,3-benzoxadiazol-5-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile;(3Z)-penta-1,3-diene has a molecular weight of 480.57 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[7-(2,1,3-benzoxadiazol-5-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile;(3Z)-penta-1,3-diene is sourced from PubChem (CID 176991540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).