ethane;2-N-(4-fluorophenyl)-2-N'-[(6Z)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3-dihydro-1,4-oxazin-5-yl]propane-2,2-diamine

C27H34FN5O2 — CID 143987491

About ethane;2-N-(4-fluorophenyl)-2-N'-[(6Z)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3-dihydro-1,4-oxazin-5-yl]propane-2,2-diamine

ethane;2-N-(4-fluorophenyl)-2-N'-[(6Z)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3-dihydro-1,4-oxazin-5-yl]propane-2,2-diamine (PubChem CID 143987491) has the molecular formula C27H34FN5O2 and a molecular weight of 479.60 g/mol. Its IUPAC name is ethane;2-N-(4-fluorophenyl)-2-N'-[(6Z)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3-dihydro-1,4-oxazin-5-yl]propane-2,2-diamine.

Molecular Properties

• Compound Name: ethane;2-N-(4-fluorophenyl)-2-N'-[(6Z)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3-dihydro-1,4-oxazin-5-yl]propane-2,2-diamine
• PubChem CID: 143987491
• Molecular Formula: C27H34FN5O2
• Molecular Weight: 479.60 g/mol
• Exact Mass: 479.27
• IUPAC Name: ethane;2-N-(4-fluorophenyl)-2-N'-[(6Z)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3-dihydro-1,4-oxazin-5-yl]propane-2,2-diamine
• SMILES: CC.COc1cc(/C=C2\OCCN=C2NC(C)(C)Nc2ccc(F)cc2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H28FN5O2.C2H6/c1-17-15-31(16-28-17)21-10-5-18(13-22(21)32-4)14-23-24(27-11-12-33-23)30-25(2,3)29-20-8-6-19(26)7-9-20;1-2/h5-10,13-16,29H,11-12H2,1-4H3,(H,27,30);1-2H3/b23-14-
• InChIKey: BJHSRUAILUXROM-BJMORVNCSA-N
• XLogP: 5.56
• TPSA: 72.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.60
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;2-N-(4-fluorophenyl)-2-N'-[(6Z)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3-dihydro-1,4-oxazin-5-yl]propane-2,2-diamine?

The IUPAC name of ethane;2-N-(4-fluorophenyl)-2-N'-[(6Z)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3-dihydro-1,4-oxazin-5-yl]propane-2,2-diamine (CID 143987491) is ethane;2-N-(4-fluorophenyl)-2-N'-[(6Z)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3-dihydro-1,4-oxazin-5-yl]propane-2,2-diamine.

What is the SMILES notation for ethane;2-N-(4-fluorophenyl)-2-N'-[(6Z)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3-dihydro-1,4-oxazin-5-yl]propane-2,2-diamine?

The canonical SMILES for ethane;2-N-(4-fluorophenyl)-2-N'-[(6Z)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3-dihydro-1,4-oxazin-5-yl]propane-2,2-diamine is CC.COc1cc(/C=C2\OCCN=C2NC(C)(C)Nc2ccc(F)cc2)ccc1-n1cnc(C)c1.

What is the InChIKey of ethane;2-N-(4-fluorophenyl)-2-N'-[(6Z)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3-dihydro-1,4-oxazin-5-yl]propane-2,2-diamine?

The InChIKey is BJHSRUAILUXROM-BJMORVNCSA-N. The full InChI is InChI=1S/C25H28FN5O2.C2H6/c1-17-15-31(16-28-17)21-10-5-18(13-22(21)32-4)14-23-24(27-11-12-33-23)30-25(2,3)29-20-8-6-19(26)7-9-20;1-2/h5-10,13-16,29H,11-12H2,1-4H3,(H,27,30);1-2H3/b23-14-;.

What are the key properties of ethane;2-N-(4-fluorophenyl)-2-N'-[(6Z)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3-dihydro-1,4-oxazin-5-yl]propane-2,2-diamine?

ethane;2-N-(4-fluorophenyl)-2-N'-[(6Z)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3-dihydro-1,4-oxazin-5-yl]propane-2,2-diamine has a molecular weight of 479.60 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-N-(4-fluorophenyl)-2-N'-[(6Z)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3-dihydro-1,4-oxazin-5-yl]propane-2,2-diamine is sourced from PubChem (CID 143987491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).