7-[[3-fluoro-4-(6-fluoro-7-methylocta-3,5,7-trien-4-yl)oxyphenyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-5-one

C₂₂H₂₃F₂N₃O₃ — CID 123890259

About 7-[[3-fluoro-4-(6-fluoro-7-methylocta-3,5,7-trien-4-yl)oxyphenyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-5-one

7-[[3-fluoro-4-(6-fluoro-7-methylocta-3,5,7-trien-4-yl)oxyphenyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-5-one (PubChem CID 123890259) has the molecular formula C₂₂H₂₃F₂N₃O₃ and a molecular weight of 415.44 g/mol. Its IUPAC name is 7-[[3-fluoro-4-(6-fluoro-7-methylocta-3,5,7-trien-4-yl)oxyphenyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-5-one.

Molecular Properties

• Compound Name: 7-[[3-fluoro-4-(6-fluoro-7-methylocta-3,5,7-trien-4-yl)oxyphenyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-5-one
• PubChem CID: 123890259
• Molecular Formula: C₂₂H₂₃F₂N₃O₃
• Molecular Weight: 415.44 g/mol
• Exact Mass: 415.17
• IUPAC Name: 7-[[3-fluoro-4-(6-fluoro-7-methylocta-3,5,7-trien-4-yl)oxyphenyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-5-one
• SMILES: C=C(C)C(F)=CC(=CCC)Oc1ccc(COc2cc3n(c(=O)n2)CCN3)cc1F
• InChI: InChI=1S/C22H23F2N3O3/c1-4-5-16(11-17(23)14(2)3)30-19-7-6-15(10-18(19)24)13-29-21-12-20-25-8-9-27(20)22(28)26-21/h5-7,10-12,25H,2,4,8-9,13H2,1,3H3
• InChIKey: JRSPRIYPMPNCRO-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.44
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[3-fluoro-4-(6-fluoro-7-methylocta-3,5,7-trien-4-yl)oxyphenyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-5-one?

The IUPAC name of 7-[[3-fluoro-4-(6-fluoro-7-methylocta-3,5,7-trien-4-yl)oxyphenyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-5-one (CID 123890259) is 7-[[3-fluoro-4-(6-fluoro-7-methylocta-3,5,7-trien-4-yl)oxyphenyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-5-one.

What is the SMILES notation for 7-[[3-fluoro-4-(6-fluoro-7-methylocta-3,5,7-trien-4-yl)oxyphenyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-5-one?

The canonical SMILES for 7-[[3-fluoro-4-(6-fluoro-7-methylocta-3,5,7-trien-4-yl)oxyphenyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-5-one is C=C(C)C(F)=CC(=CCC)Oc1ccc(COc2cc3n(c(=O)n2)CCN3)cc1F.

What is the InChIKey of 7-[[3-fluoro-4-(6-fluoro-7-methylocta-3,5,7-trien-4-yl)oxyphenyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-5-one?

The InChIKey is JRSPRIYPMPNCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O3/c1-4-5-16(11-17(23)14(2)3)30-19-7-6-15(10-18(19)24)13-29-21-12-20-25-8-9-27(20)22(28)26-21/h5-7,10-12,25H,2,4,8-9,13H2,1,3H3.

What are the key properties of 7-[[3-fluoro-4-(6-fluoro-7-methylocta-3,5,7-trien-4-yl)oxyphenyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-5-one?

7-[[3-fluoro-4-(6-fluoro-7-methylocta-3,5,7-trien-4-yl)oxyphenyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-5-one has a molecular weight of 415.44 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[3-fluoro-4-(6-fluoro-7-methylocta-3,5,7-trien-4-yl)oxyphenyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-5-one is sourced from PubChem (CID 123890259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123890259 — identifiers, structure, computed properties (public domain)

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