4-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;2,2,2-trifluoroacetic acid

C18H22F4N6O3 — CID 155864212

IUPAC4-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2Cc3nccn3CC(CN3CCOCC3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21FN6O.C2HF3O2/c17-14-7-19-16(20-8-14)23-11-13(9-21-3-5-24-6-4-21)10-22-2-1-18-15(22)12-23;3-2(4,5)1(6)7/h1-2,7-8,13H,3-6,9-12H2;(H,6,7)
InChIKeyFPXDPJOXUIOJJL-UHFFFAOYSA-N
MW446.41 g/mol
LogP1.41
Rot. Bonds3

About 4-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;2,2,2-trifluoroacetic acid

4-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;2,2,2-trifluoroacetic acid (PubChem CID 155864212) has the molecular formula C18H22F4N6O3 and a molecular weight of 446.41 g/mol. Its IUPAC name is 4-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;2,2,2-trifluoroacetic acid
PubChem CID155864212
Molecular FormulaC18H22F4N6O3
Molecular Weight446.41 g/mol
Exact Mass446.17
IUPAC Name4-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2Cc3nccn3CC(CN3CCOCC3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21FN6O.C2HF3O2/c17-14-7-19-16(20-8-14)23-11-13(9-21-3-5-24-6-4-21)10-22-2-1-18-15(22)12-23;3-2(4,5)1(6)7/h1-2,7-8,13H,3-6,9-12H2;(H,6,7)
InChIKeyFPXDPJOXUIOJJL-UHFFFAOYSA-N
XLogP1.41
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[[8-(5-Fluoropyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 118745664
4-[[(6R)-8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine
CID 97462942
4-[[(6S)-8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine
CID 97462943
4-[[8-(5-Fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine
CID 131649655
1-[2-(2-Propan-2-ylimidazol-1-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 154890002
2-[(1-Methylimidazol-2-yl)methyl]-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155825208
3-(Piperidin-1-ylmethyl)-7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155826778
10-[(1-Methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155836910
N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid
CID 155838825
2-[(1-Methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155838927
(5aR,9aS)-4-(5-ethylpyrimidin-2-yl)-8-[(1-methylimidazol-2-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 155840219
N-ethyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid
CID 155843195

Frequently Asked Questions

What is the IUPAC name of 4-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;2,2,2-trifluoroacetic acid (CID 155864212) is 4-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;2,2,2-trifluoroacetic acid is Fc1cnc(N2Cc3nccn3CC(CN3CCOCC3)C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;2,2,2-trifluoroacetic acid?
The InChIKey is FPXDPJOXUIOJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN6O.C2HF3O2/c17-14-7-19-16(20-8-14)23-11-13(9-21-3-5-24-6-4-21)10-22-2-1-18-15(22)12-23;3-2(4,5)1(6)7/h1-2,7-8,13H,3-6,9-12H2;(H,6,7).
What are the key properties of 4-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;2,2,2-trifluoroacetic acid?
4-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;2,2,2-trifluoroacetic acid has a molecular weight of 446.41 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155864212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).