2-[(5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one

C22H23F3N4O3 — CID 118091746

IUPAC2-[(5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESO=C(CN1c2nc(N3CC4CC[C@@H](C3)O4)cc(=O)n2CCC1C(F)(F)F)c1ccccc1
InChIInChI=1S/C22H23F3N4O3/c23-22(24,25)18-8-9-28-20(31)10-19(27-11-15-6-7-16(12-27)32-15)26-21(28)29(18)13-17(30)14-4-2-1-3-5-14/h1-5,10,15-16,18H,6-9,11-13H2/t15-,16?,18?/m0/s1
InChIKeyZEJJGAUAAQVONB-HJOIGYKYSA-N
MW448.45 g/mol
LogP2.63
Rot. Bonds4

About 2-[(5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one

2-[(5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (PubChem CID 118091746) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is 2-[(5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
PubChem CID118091746
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC Name2-[(5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESO=C(CN1c2nc(N3CC4CC[C@@H](C3)O4)cc(=O)n2CCC1C(F)(F)F)c1ccccc1
InChIInChI=1S/C22H23F3N4O3/c23-22(24,25)18-8-9-28-20(31)10-19(27-11-15-6-7-16(12-27)32-15)26-21(28)29(18)13-17(30)14-4-2-1-3-5-14/h1-5,10,15-16,18H,6-9,11-13H2/t15-,16?,18?/m0/s1
InChIKeyZEJJGAUAAQVONB-HJOIGYKYSA-N
XLogP2.63
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (CID 118091746) is 2-[(5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is O=C(CN1c2nc(N3CC4CC[C@@H](C3)O4)cc(=O)n2CCC1C(F)(F)F)c1ccccc1.
What is the InChIKey of 2-[(5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The InChIKey is ZEJJGAUAAQVONB-HJOIGYKYSA-N. The full InChI is InChI=1S/C22H23F3N4O3/c23-22(24,25)18-8-9-28-20(31)10-19(27-11-15-6-7-16(12-27)32-15)26-21(28)29(18)13-17(30)14-4-2-1-3-5-14/h1-5,10,15-16,18H,6-9,11-13H2/t15-,16?,18?/m0/s1.
What are the key properties of 2-[(5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
2-[(5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one has a molecular weight of 448.45 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 118091746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).