5-[5-fluoro-6-[(1-methylpyrrolidin-2-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one

C₁₉H₂₄F₄N₄O₂ — CID 154825719

About 5-[5-fluoro-6-[(1-methylpyrrolidin-2-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one

5-[5-fluoro-6-[(1-methylpyrrolidin-2-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154825719) has the molecular formula C₁₉H₂₄F₄N₄O₂ and a molecular weight of 416.42 g/mol. Its IUPAC name is 5-[5-fluoro-6-[(1-methylpyrrolidin-2-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

• Compound Name: 5-[5-fluoro-6-[(1-methylpyrrolidin-2-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
• PubChem CID: 154825719
• Molecular Formula: C₁₉H₂₄F₄N₄O₂
• Molecular Weight: 416.42 g/mol
• Exact Mass: 416.18
• IUPAC Name: 5-[5-fluoro-6-[(1-methylpyrrolidin-2-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
• SMILES: CN1CCCC1COc1cc2c(cc1F)CN(C1CNNC(=O)C1C(F)(F)F)C2
• InChI: InChI=1S/C19H24F4N4O2/c1-26-4-2-3-13(26)10-29-16-6-12-9-27(8-11(12)5-14(16)20)15-7-24-25-18(28)17(15)19(21,22)23/h5-6,13,15,17,24H,2-4,7-10H2,1H3,(H,25,28)
• InChIKey: LNMUCOOIAWALCD-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 56.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.42
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-6-[(1-methylpyrrolidin-2-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?

The IUPAC name of 5-[5-fluoro-6-[(1-methylpyrrolidin-2-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (CID 154825719) is 5-[5-fluoro-6-[(1-methylpyrrolidin-2-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.

What is the SMILES notation for 5-[5-fluoro-6-[(1-methylpyrrolidin-2-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?

The canonical SMILES for 5-[5-fluoro-6-[(1-methylpyrrolidin-2-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is CN1CCCC1COc1cc2c(cc1F)CN(C1CNNC(=O)C1C(F)(F)F)C2.

What is the InChIKey of 5-[5-fluoro-6-[(1-methylpyrrolidin-2-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?

The InChIKey is LNMUCOOIAWALCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F4N4O2/c1-26-4-2-3-13(26)10-29-16-6-12-9-27(8-11(12)5-14(16)20)15-7-24-25-18(28)17(15)19(21,22)23/h5-6,13,15,17,24H,2-4,7-10H2,1H3,(H,25,28).

What are the key properties of 5-[5-fluoro-6-[(1-methylpyrrolidin-2-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?

5-[5-fluoro-6-[(1-methylpyrrolidin-2-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 416.42 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-fluoro-6-[(1-methylpyrrolidin-2-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154825719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154825719 — identifiers, structure, computed properties (public domain)

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