N-(4-fluorophenyl)-N'-[(5E)-5-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]ethane-1,2-diamine

C25H25FN6O — CID 143987759

About N-(4-fluorophenyl)-N'-[(5E)-5-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]ethane-1,2-diamine

N-(4-fluorophenyl)-N'-[(5E)-5-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]ethane-1,2-diamine (PubChem CID 143987759) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N'-[(5E)-5-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-N'-[(5E)-5-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]ethane-1,2-diamine
• PubChem CID: 143987759
• Molecular Formula: C25H25FN6O
• Molecular Weight: 444.51 g/mol
• Exact Mass: 444.21
• IUPAC Name: N-(4-fluorophenyl)-N'-[(5E)-5-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]ethane-1,2-diamine
• SMILES: Cc1cn(-c2ccc(/C=C3\CCCN=C3NCCNc3ccc(F)cc3)c3cnoc23)cn1
• InChI: InChI=1S/C25H25FN6O/c1-17-15-32(16-30-17)23-9-4-18(22-14-31-33-24(22)23)13-19-3-2-10-28-25(19)29-12-11-27-21-7-5-20(26)6-8-21/h4-9,13-16,27H,2-3,10-12H2,1H3,(H,28,29)/b19-13+
• InChIKey: CAXJQXOBBPGSSN-CPNJWEJPSA-N
• XLogP: 4.74
• TPSA: 80.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.51
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N'-[(5E)-5-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]ethane-1,2-diamine?

The IUPAC name of N-(4-fluorophenyl)-N'-[(5E)-5-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]ethane-1,2-diamine (CID 143987759) is N-(4-fluorophenyl)-N'-[(5E)-5-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]ethane-1,2-diamine.

What is the SMILES notation for N-(4-fluorophenyl)-N'-[(5E)-5-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]ethane-1,2-diamine?

The canonical SMILES for N-(4-fluorophenyl)-N'-[(5E)-5-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]ethane-1,2-diamine is Cc1cn(-c2ccc(/C=C3\CCCN=C3NCCNc3ccc(F)cc3)c3cnoc23)cn1.

What is the InChIKey of N-(4-fluorophenyl)-N'-[(5E)-5-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]ethane-1,2-diamine?

The InChIKey is CAXJQXOBBPGSSN-CPNJWEJPSA-N. The full InChI is InChI=1S/C25H25FN6O/c1-17-15-32(16-30-17)23-9-4-18(22-14-31-33-24(22)23)13-19-3-2-10-28-25(19)29-12-11-27-21-7-5-20(26)6-8-21/h4-9,13-16,27H,2-3,10-12H2,1H3,(H,28,29)/b19-13+.

What are the key properties of N-(4-fluorophenyl)-N'-[(5E)-5-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]ethane-1,2-diamine?

N-(4-fluorophenyl)-N'-[(5E)-5-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]ethane-1,2-diamine has a molecular weight of 444.51 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-N'-[(5E)-5-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]ethane-1,2-diamine is sourced from PubChem (CID 143987759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).