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

C19H19F3N4O2 — CID 154825873

IUPAC5-[4-(pyridin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2Cc3cccc(OCc4ccncc4)c3C2)C1C(F)(F)F
InChIInChI=1S/C19H19F3N4O2/c20-19(21,22)17-15(8-24-25-18(17)27)26-9-13-2-1-3-16(14(13)10-26)28-11-12-4-6-23-7-5-12/h1-7,15,17,24H,8-11H2,(H,25,27)
InChIKeyUIOHKQFADOLHBI-UHFFFAOYSA-N
MW392.38 g/mol
LogP2.16
Rot. Bonds4

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

5-[4-(pyridin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154825873) has the molecular formula C19H19F3N4O2 and a molecular weight of 392.38 g/mol. Its IUPAC name is 5-[4-(pyridin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

Compound Name5-[4-(pyridin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
PubChem CID154825873
Molecular FormulaC19H19F3N4O2
Molecular Weight392.38 g/mol
Exact Mass392.15
IUPAC Name5-[4-(pyridin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2Cc3cccc(OCc4ccncc4)c3C2)C1C(F)(F)F
InChIInChI=1S/C19H19F3N4O2/c20-19(21,22)17-15(8-24-25-18(17)27)26-9-13-2-1-3-16(14(13)10-26)28-11-12-4-6-23-7-5-12/h1-7,15,17,24H,8-11H2,(H,25,27)
InChIKeyUIOHKQFADOLHBI-UHFFFAOYSA-N
XLogP2.16
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(pyridin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-[4-(pyridin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (CID 154825873) is 5-[4-(pyridin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-[4-(pyridin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-[4-(pyridin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is O=C1NNCC(N2Cc3cccc(OCc4ccncc4)c3C2)C1C(F)(F)F.
What is the InChIKey of 5-[4-(pyridin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is UIOHKQFADOLHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O2/c20-19(21,22)17-15(8-24-25-18(17)27)26-9-13-2-1-3-16(14(13)10-26)28-11-12-4-6-23-7-5-12/h1-7,15,17,24H,8-11H2,(H,25,27).
What are the key properties of 5-[4-(pyridin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
5-[4-(pyridin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 392.38 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(pyridin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154825873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).