[3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid

C18H23F4N5O4 — CID 155832383

IUPAC[3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C(=O)C2CC3CN(c4ncc(F)cn4)CC2O3)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22FN5O2.C2HF3O2/c1-20-2-4-21(5-3-20)15(23)13-6-12-9-22(10-14(13)24-12)16-18-7-11(17)8-19-16;3-2(4,5)1(6)7/h7-8,12-14H,2-6,9-10H2,1H3;(H,6,7)
InChIKeyUDWOVQQJISDYIR-UHFFFAOYSA-N
MW449.41 g/mol
LogP0.62
Rot. Bonds2

About [3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid

[3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155832383) has the molecular formula C18H23F4N5O4 and a molecular weight of 449.41 g/mol. Its IUPAC name is [3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155832383
Molecular FormulaC18H23F4N5O4
Molecular Weight449.41 g/mol
Exact Mass449.17
IUPAC Name[3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C(=O)C2CC3CN(c4ncc(F)cn4)CC2O3)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22FN5O2.C2HF3O2/c1-20-2-4-21(5-3-20)15(23)13-6-12-9-22(10-14(13)24-12)16-18-7-11(17)8-19-16;3-2(4,5)1(6)7/h7-8,12-14H,2-6,9-10H2,1H3;(H,6,7)
InChIKeyUDWOVQQJISDYIR-UHFFFAOYSA-N
XLogP0.62
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid (CID 155832383) is [3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid is CN1CCN(C(=O)C2CC3CN(c4ncc(F)cn4)CC2O3)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is UDWOVQQJISDYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5O2.C2HF3O2/c1-20-2-4-21(5-3-20)15(23)13-6-12-9-22(10-14(13)24-12)16-18-7-11(17)8-19-16;3-2(4,5)1(6)7/h7-8,12-14H,2-6,9-10H2,1H3;(H,6,7).
What are the key properties of [3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?
[3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 449.41 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).