tert-butyl 4-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-oxo-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate

C23H29FN4O4 — CID 123664803

IUPACtert-butyl 4-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-oxo-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate
SMILESCC(c1ccc(F)cc1)n1cncc1C1C(=O)OCC2CN(C(=O)OC(C)(C)C)CCN21
InChIInChI=1S/C23H29FN4O4/c1-15(16-5-7-17(24)8-6-16)28-14-25-11-19(28)20-21(29)31-13-18-12-26(9-10-27(18)20)22(30)32-23(2,3)4/h5-8,11,14-15,18,20H,9-10,12-13H2,1-4H3
InChIKeyOSYLEUKCWCKJCI-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.15
Rot. Bonds3

About tert-butyl 4-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-oxo-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate

tert-butyl 4-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-oxo-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate (PubChem CID 123664803) has the molecular formula C23H29FN4O4 and a molecular weight of 444.51 g/mol. Its IUPAC name is tert-butyl 4-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-oxo-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-oxo-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate
PubChem CID123664803
Molecular FormulaC23H29FN4O4
Molecular Weight444.51 g/mol
Exact Mass444.22
IUPAC Nametert-butyl 4-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-oxo-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate
SMILESCC(c1ccc(F)cc1)n1cncc1C1C(=O)OCC2CN(C(=O)OC(C)(C)C)CCN21
InChIInChI=1S/C23H29FN4O4/c1-15(16-5-7-17(24)8-6-16)28-14-25-11-19(28)20-21(29)31-13-18-12-26(9-10-27(18)20)22(30)32-23(2,3)4/h5-8,11,14-15,18,20H,9-10,12-13H2,1-4H3
InChIKeyOSYLEUKCWCKJCI-UHFFFAOYSA-N
XLogP3.15
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-oxo-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate with MolForge

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Related Compounds

tert-butyl 6-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 118230757
tert-butyl 4-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 159113943
tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate
CID 123233975
tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate
CID 123915403
ditert-butyl 2-[(R)-(4-fluorophenyl)-hydroxymethyl]piperazine-1,4-dicarboxylate
CID 90100009
sodium;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate;hydride;iodomethane
CID 160946459
tert-butyl 3-[1-(4-fluorophenyl)ethyl]piperazine-1-carboxylate
CID 150651701
tert-butyl 3-[[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]amino]pyrrolidine-1-carboxylate
CID 75471872
tert-butyl 4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-isocyanomethyl]piperazine-1-carboxylate;methyl 2-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-piperazin-1-ylacetate
CID 159783880
tert-butyl 4-[bis(4-fluorophenyl)methyl]-3-ethylpiperazine-1-carboxylate
CID 175111260
tert-butyl (3R)-4-[(1R)-1-(6-fluoro-3-pyridinyl)ethyl]-3-methylpiperazine-1-carboxylate
CID 141289495
tert-butyl 3-(3-cyclobutylimidazol-4-yl)pyrrolidine-1-carboxylate
CID 114720084

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-oxo-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate?
The IUPAC name of tert-butyl 4-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-oxo-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate (CID 123664803) is tert-butyl 4-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-oxo-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-oxo-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-oxo-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate is CC(c1ccc(F)cc1)n1cncc1C1C(=O)OCC2CN(C(=O)OC(C)(C)C)CCN21.
What is the InChIKey of tert-butyl 4-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-oxo-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate?
The InChIKey is OSYLEUKCWCKJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O4/c1-15(16-5-7-17(24)8-6-16)28-14-25-11-19(28)20-21(29)31-13-18-12-26(9-10-27(18)20)22(30)32-23(2,3)4/h5-8,11,14-15,18,20H,9-10,12-13H2,1-4H3.
What are the key properties of tert-butyl 4-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-oxo-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate?
tert-butyl 4-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-oxo-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate has a molecular weight of 444.51 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-oxo-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate is sourced from PubChem (CID 123664803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).