ATQOCOXPIPGRKY-MVEXZXKGSA-N

C₁₄H₁₉F₂N₃O — CID 162571242

About ATQOCOXPIPGRKY-MVEXZXKGSA-N

ATQOCOXPIPGRKY-MVEXZXKGSA-N (PubChem CID 162571242) has the molecular formula C₁₄H₁₉F₂N₃O and a molecular weight of 283.32 g/mol. Its IUPAC name is (3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-4-methyl-2-methylidenehepta-3,5-dienenitrile.

Molecular Properties

• Compound Name: ATQOCOXPIPGRKY-MVEXZXKGSA-N
• PubChem CID: 162571242
• Molecular Formula: C₁₄H₁₉F₂N₃O
• Molecular Weight: 283.32 g/mol
• Exact Mass: 283.15
• IUPAC Name: (3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-4-methyl-2-methylidenehepta-3,5-dienenitrile
• SMILES: C=C(C#N)/C=C(C)/C(NC1CCOCC1(F)F)=C(\C)N
• InChI: InChI=1S/C14H19F2N3O/c1-9(7-17)6-10(2)13(11(3)18)19-12-4-5-20-8-14(12,15)16/h6,12,19H,1,4-5,8,18H2,2-3H3/b10-6+,13-11-
• InChIKey: ATQOCOXPIPGRKY-MVEXZXKGSA-N
• XLogP: 2.22
• TPSA: 71.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	283.32
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ATQOCOXPIPGRKY-MVEXZXKGSA-N?

The IUPAC name of ATQOCOXPIPGRKY-MVEXZXKGSA-N (CID 162571242) is (3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-4-methyl-2-methylidenehepta-3,5-dienenitrile.

What is the SMILES notation for ATQOCOXPIPGRKY-MVEXZXKGSA-N?

The canonical SMILES for ATQOCOXPIPGRKY-MVEXZXKGSA-N is C=C(C#N)/C=C(C)/C(NC1CCOCC1(F)F)=C(\C)N.

What is the InChIKey of ATQOCOXPIPGRKY-MVEXZXKGSA-N?

The InChIKey is ATQOCOXPIPGRKY-MVEXZXKGSA-N. The full InChI is InChI=1S/C14H19F2N3O/c1-9(7-17)6-10(2)13(11(3)18)19-12-4-5-20-8-14(12,15)16/h6,12,19H,1,4-5,8,18H2,2-3H3/b10-6+,13-11-.

What are the key properties of ATQOCOXPIPGRKY-MVEXZXKGSA-N?

ATQOCOXPIPGRKY-MVEXZXKGSA-N has a molecular weight of 283.32 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ATQOCOXPIPGRKY-MVEXZXKGSA-N is sourced from PubChem (CID 162571242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162571242 — identifiers, structure, computed properties (public domain)

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