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

C18H23F3N4O2 — CID 154825915

IUPAC5-[5-(1-methylpyrrolidin-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESCN1CCC(Oc2ccc3c(c2)CN(C2CNNC(=O)C2C(F)(F)F)C3)C1
InChIInChI=1S/C18H23F3N4O2/c1-24-5-4-14(10-24)27-13-3-2-11-8-25(9-12(11)6-13)15-7-22-23-17(26)16(15)18(19,20)21/h2-3,6,14-16,22H,4-5,7-10H2,1H3,(H,23,26)
InChIKeyXMEBAKQSTCWXHW-UHFFFAOYSA-N
MW384.40 g/mol
LogP1.27
Rot. Bonds3

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

5-[5-(1-methylpyrrolidin-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154825915) has the molecular formula C18H23F3N4O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is 5-[5-(1-methylpyrrolidin-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

Compound Name5-[5-(1-methylpyrrolidin-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
PubChem CID154825915
Molecular FormulaC18H23F3N4O2
Molecular Weight384.40 g/mol
Exact Mass384.18
IUPAC Name5-[5-(1-methylpyrrolidin-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESCN1CCC(Oc2ccc3c(c2)CN(C2CNNC(=O)C2C(F)(F)F)C3)C1
InChIInChI=1S/C18H23F3N4O2/c1-24-5-4-14(10-24)27-13-3-2-11-8-25(9-12(11)6-13)15-7-22-23-17(26)16(15)18(19,20)21/h2-3,6,14-16,22H,4-5,7-10H2,1H3,(H,23,26)
InChIKeyXMEBAKQSTCWXHW-UHFFFAOYSA-N
XLogP1.27
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[5-(1-methylpyrrolidin-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one with MolForge

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Related Compounds

US10550105, Example 14
CID 154825681
US10550105, Example 27
CID 154825695
US10550105, Example 28
CID 154825696
US10550105, Example 44
CID 154825714
US10550105, Example 45
CID 154825715
US10550105, Example 48
CID 154825718
US10550105, Example 49
CID 154825719
US10550105, Example 53
CID 154825723
US10550105, Example 55
CID 154825725
US10550105, Example 58
CID 154825732
US10550105, Example 150
CID 154825828
US10550105, Example 199
CID 154825876

Frequently Asked Questions

What is the IUPAC name of 5-[5-(1-methylpyrrolidin-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-[5-(1-methylpyrrolidin-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (CID 154825915) is 5-[5-(1-methylpyrrolidin-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-[5-(1-methylpyrrolidin-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-[5-(1-methylpyrrolidin-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is CN1CCC(Oc2ccc3c(c2)CN(C2CNNC(=O)C2C(F)(F)F)C3)C1.
What is the InChIKey of 5-[5-(1-methylpyrrolidin-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is XMEBAKQSTCWXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O2/c1-24-5-4-14(10-24)27-13-3-2-11-8-25(9-12(11)6-13)15-7-22-23-17(26)16(15)18(19,20)21/h2-3,6,14-16,22H,4-5,7-10H2,1H3,(H,23,26).
What are the key properties of 5-[5-(1-methylpyrrolidin-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
5-[5-(1-methylpyrrolidin-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 384.40 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1-methylpyrrolidin-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154825915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).