tert-butyl (3S,9aS)-3-[(3R)-5-fluoro-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate

C22H29FN2O5 — CID 71273575

IUPACtert-butyl (3S,9aS)-3-[(3R)-5-fluoro-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
SMILESC[C@@H]1Cc2c(ccc([C@H]3CN4CCN(C(=O)OC(C)(C)C)C[C@H]4CO3)c2F)C(=O)O1
InChIInChI=1S/C22H29FN2O5/c1-13-9-17-15(20(26)29-13)5-6-16(19(17)23)18-11-24-7-8-25(10-14(24)12-28-18)21(27)30-22(2,3)4/h5-6,13-14,18H,7-12H2,1-4H3/t13-,14+,18-/m1/s1
InChIKeyGLQTUPYOYKULIJ-QWQRMKEZSA-N
MW420.48 g/mol
LogP2.92
Rot. Bonds1

About tert-butyl (3S,9aS)-3-[(3R)-5-fluoro-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate

tert-butyl (3S,9aS)-3-[(3R)-5-fluoro-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate (PubChem CID 71273575) has the molecular formula C22H29FN2O5 and a molecular weight of 420.48 g/mol. Its IUPAC name is tert-butyl (3S,9aS)-3-[(3R)-5-fluoro-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,9aS)-3-[(3R)-5-fluoro-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
PubChem CID71273575
Molecular FormulaC22H29FN2O5
Molecular Weight420.48 g/mol
Exact Mass420.21
IUPAC Nametert-butyl (3S,9aS)-3-[(3R)-5-fluoro-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
SMILESC[C@@H]1Cc2c(ccc([C@H]3CN4CCN(C(=O)OC(C)(C)C)C[C@H]4CO3)c2F)C(=O)O1
InChIInChI=1S/C22H29FN2O5/c1-13-9-17-15(20(26)29-13)5-6-16(19(17)23)18-11-24-7-8-25(10-14(24)12-28-18)21(27)30-22(2,3)4/h5-6,13-14,18H,7-12H2,1-4H3/t13-,14+,18-/m1/s1
InChIKeyGLQTUPYOYKULIJ-QWQRMKEZSA-N
XLogP2.92
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S,9aS)-3-[(3R)-5-fluoro-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S,9aR)-3-[(3S)-5-fluoro-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273522
tert-butyl (9aR)-3-[(3R)-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273518
tert-butyl (3S,9aR)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273537
tert-butyl (3S)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71271892
tert-butyl 3-(4-ethyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 144537834
tert-butyl (3R,9aS)-3-(2-fluoro-3-isocyano-4-methoxyphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 123888889
(3S)-6-[(3S,9aR)-8-[2-(2H-triazet-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-5-fluoro-3-methyl-3,4-dihydroisochromen-1-one
CID 122576359
tert-butyl (3R,9aR)-3-(2-chloro-4-fluoro-3-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 123865013
tert-butyl (9aR)-3-(2-chloro-3-cyano-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273621
tert-butyl 3-(3-cyano-2,4-difluorophenyl)-1,3,4,6,7,8,10,10a-octahydro-[1,4]oxazino[4,3-a][1,4]diazepine-9-carboxylate
CID 144537886
tert-butyl (3R,9aS)-3-(2-cyclopropyl-4-fluoro-3-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 123639317
tert-butyl (3S,9aR)-3-(4-fluoro-3-isocyano-2,5-dimethylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 123560822

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,9aS)-3-[(3R)-5-fluoro-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate?
The IUPAC name of tert-butyl (3S,9aS)-3-[(3R)-5-fluoro-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate (CID 71273575) is tert-butyl (3S,9aS)-3-[(3R)-5-fluoro-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate.
What is the SMILES notation for tert-butyl (3S,9aS)-3-[(3R)-5-fluoro-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate?
The canonical SMILES for tert-butyl (3S,9aS)-3-[(3R)-5-fluoro-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate is C[C@@H]1Cc2c(ccc([C@H]3CN4CCN(C(=O)OC(C)(C)C)C[C@H]4CO3)c2F)C(=O)O1.
What is the InChIKey of tert-butyl (3S,9aS)-3-[(3R)-5-fluoro-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate?
The InChIKey is GLQTUPYOYKULIJ-QWQRMKEZSA-N. The full InChI is InChI=1S/C22H29FN2O5/c1-13-9-17-15(20(26)29-13)5-6-16(19(17)23)18-11-24-7-8-25(10-14(24)12-28-18)21(27)30-22(2,3)4/h5-6,13-14,18H,7-12H2,1-4H3/t13-,14+,18-/m1/s1.
What are the key properties of tert-butyl (3S,9aS)-3-[(3R)-5-fluoro-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate?
tert-butyl (3S,9aS)-3-[(3R)-5-fluoro-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate has a molecular weight of 420.48 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,9aS)-3-[(3R)-5-fluoro-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate is sourced from PubChem (CID 71273575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).