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

C19H24F4N4O2 — CID 154825719

IUPAC5-[5-fluoro-6-[(1-methylpyrrolidin-2-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESCN1CCCC1COc1cc2c(cc1F)CN(C1CNNC(=O)C1C(F)(F)F)C2
InChIInChI=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)
InChIKeyLNMUCOOIAWALCD-UHFFFAOYSA-N
MW416.42 g/mol
LogP1.80
Rot. Bonds4

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 Name5-[5-fluoro-6-[(1-methylpyrrolidin-2-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
PubChem CID154825719
Molecular FormulaC19H24F4N4O2
Molecular Weight416.42 g/mol
Exact Mass416.18
IUPAC Name5-[5-fluoro-6-[(1-methylpyrrolidin-2-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESCN1CCCC1COc1cc2c(cc1F)CN(C1CNNC(=O)C1C(F)(F)F)C2
InChIInChI=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)
InChIKeyLNMUCOOIAWALCD-UHFFFAOYSA-N
XLogP1.80
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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).