Hymenialdisine, 28w

C₁₇H₁₄FN₅O — CID 135457810

About Hymenialdisine, 28w

Hymenialdisine, 28w (PubChem CID 135457810) has the molecular formula C₁₇H₁₄FN₅O and a molecular weight of 323.33 g/mol. Its IUPAC name is (5E)-7-fluoro-5-(pyridin-3-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one.

Molecular Properties

• Compound Name: Hymenialdisine, 28w
• PubChem CID: 135457810
• Molecular Formula: C₁₇H₁₄FN₅O
• Molecular Weight: 323.33 g/mol
• Exact Mass: 323.12
• IUPAC Name: (5E)-7-fluoro-5-(pyridin-3-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
• SMILES: O=C1NCC/C(=N\Nc2cccnc2)c2c1[nH]c1ccc(F)cc21
• InChI: InChI=1S/C17H14FN5O/c18-10-3-4-13-12(8-10)15-14(5-7-20-17(24)16(15)21-13)23-22-11-2-1-6-19-9-11/h1-4,6,8-9,21-22H,5,7H2,(H,20,24)/b23-14+
• InChIKey: BBSNLVGUSKQSBU-OEAKJJBVSA-N
• XLogP: 2.65
• TPSA: 82.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.33
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Hymenialdisine, 28w?

The IUPAC name of Hymenialdisine, 28w (CID 135457810) is (5E)-7-fluoro-5-(pyridin-3-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one.

What is the SMILES notation for Hymenialdisine, 28w?

The canonical SMILES for Hymenialdisine, 28w is O=C1NCC/C(=N\Nc2cccnc2)c2c1[nH]c1ccc(F)cc21.

What is the InChIKey of Hymenialdisine, 28w?

The InChIKey is BBSNLVGUSKQSBU-OEAKJJBVSA-N. The full InChI is InChI=1S/C17H14FN5O/c18-10-3-4-13-12(8-10)15-14(5-7-20-17(24)16(15)21-13)23-22-11-2-1-6-19-9-11/h1-4,6,8-9,21-22H,5,7H2,(H,20,24)/b23-14+.

What are the key properties of Hymenialdisine, 28w?

Hymenialdisine, 28w has a molecular weight of 323.33 g/mol, XLogP of 2.65, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Hymenialdisine, 28w is sourced from PubChem (CID 135457810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135457810 — identifiers, structure, computed properties (public domain)

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