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

C18H22F4N4O2 — CID 154825718

IUPAC5-[5-fluoro-6-(pyrrolidin-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2Cc3cc(F)c(OCC4CCCN4)cc3C2)C1C(F)(F)F
InChIInChI=1S/C18H22F4N4O2/c19-13-4-10-7-26(14-6-24-25-17(27)16(14)18(20,21)22)8-11(10)5-15(13)28-9-12-2-1-3-23-12/h4-5,12,14,16,23-24H,1-3,6-9H2,(H,25,27)
InChIKeyDBUQOQNCYNOLFZ-UHFFFAOYSA-N
MW402.39 g/mol
LogP1.45
Rot. Bonds4

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

5-[5-fluoro-6-(pyrrolidin-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154825718) has the molecular formula C18H22F4N4O2 and a molecular weight of 402.39 g/mol. Its IUPAC name is 5-[5-fluoro-6-(pyrrolidin-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

Compound Name5-[5-fluoro-6-(pyrrolidin-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
PubChem CID154825718
Molecular FormulaC18H22F4N4O2
Molecular Weight402.39 g/mol
Exact Mass402.17
IUPAC Name5-[5-fluoro-6-(pyrrolidin-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2Cc3cc(F)c(OCC4CCCN4)cc3C2)C1C(F)(F)F
InChIInChI=1S/C18H22F4N4O2/c19-13-4-10-7-26(14-6-24-25-17(27)16(14)18(20,21)22)8-11(10)5-15(13)28-9-12-2-1-3-23-12/h4-5,12,14,16,23-24H,1-3,6-9H2,(H,25,27)
InChIKeyDBUQOQNCYNOLFZ-UHFFFAOYSA-N
XLogP1.45
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-6-(pyrrolidin-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-[5-fluoro-6-(pyrrolidin-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (CID 154825718) is 5-[5-fluoro-6-(pyrrolidin-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-[5-fluoro-6-(pyrrolidin-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-[5-fluoro-6-(pyrrolidin-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is O=C1NNCC(N2Cc3cc(F)c(OCC4CCCN4)cc3C2)C1C(F)(F)F.
What is the InChIKey of 5-[5-fluoro-6-(pyrrolidin-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is DBUQOQNCYNOLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F4N4O2/c19-13-4-10-7-26(14-6-24-25-17(27)16(14)18(20,21)22)8-11(10)5-15(13)28-9-12-2-1-3-23-12/h4-5,12,14,16,23-24H,1-3,6-9H2,(H,25,27).
What are the key properties of 5-[5-fluoro-6-(pyrrolidin-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
5-[5-fluoro-6-(pyrrolidin-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 402.39 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-6-(pyrrolidin-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154825718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).