tert-butyl 3-methyl-3-[(1S)-1-[2-oxo-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]ethyl]azetidine-1-carboxylate

C22H27F3N4O4 — CID 144642543

IUPACtert-butyl 3-methyl-3-[(1S)-1-[2-oxo-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]ethyl]azetidine-1-carboxylate
SMILESC[C@@H](c1cc2c(cc1C(F)(F)F)OCC1=NNC(=O)CN12)C1(C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H27F3N4O4/c1-12(21(5)10-28(11-21)19(31)33-20(2,3)4)13-6-15-16(7-14(13)22(23,24)25)32-9-17-26-27-18(30)8-29(15)17/h6-7,12H,8-11H2,1-5H3,(H,27,30)/t12-/m0/s1
InChIKeyUXTHQXHBPQIJNG-LBPRGKRZSA-N
MW468.48 g/mol
LogP3.71
Rot. Bonds2

About tert-butyl 3-methyl-3-[(1S)-1-[2-oxo-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]ethyl]azetidine-1-carboxylate

tert-butyl 3-methyl-3-[(1S)-1-[2-oxo-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]ethyl]azetidine-1-carboxylate (PubChem CID 144642543) has the molecular formula C22H27F3N4O4 and a molecular weight of 468.48 g/mol. Its IUPAC name is tert-butyl 3-methyl-3-[(1S)-1-[2-oxo-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]ethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-3-[(1S)-1-[2-oxo-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]ethyl]azetidine-1-carboxylate
PubChem CID144642543
Molecular FormulaC22H27F3N4O4
Molecular Weight468.48 g/mol
Exact Mass468.20
IUPAC Nametert-butyl 3-methyl-3-[(1S)-1-[2-oxo-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]ethyl]azetidine-1-carboxylate
SMILESC[C@@H](c1cc2c(cc1C(F)(F)F)OCC1=NNC(=O)CN12)C1(C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H27F3N4O4/c1-12(21(5)10-28(11-21)19(31)33-20(2,3)4)13-6-15-16(7-14(13)22(23,24)25)32-9-17-26-27-18(30)8-29(15)17/h6-7,12H,8-11H2,1-5H3,(H,27,30)/t12-/m0/s1
InChIKeyUXTHQXHBPQIJNG-LBPRGKRZSA-N
XLogP3.71
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-methyl-3-[(1S)-1-[2-oxo-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]ethyl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-methyl-3-[(1R)-1-[(1R)-1-methyl-2-oxo-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]ethyl]azetidine-1-carboxylate;(1R)-1-methyl-9-[(1R)-1-(3-methylazetidin-3-yl)ethyl]-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;hydrochloride
CID 161166205
tert-butyl 3-[1-[(1R)-1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]ethenyl]-3-methylazetidine-1-carboxylate;tert-butyl 3-[1-[(1R)-1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]ethyl]-3-methylazetidine-1-carboxylate
CID 160730895
tert-butyl 3-methyl-3-[[(1S)-1-methyl-2-oxo-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]oxy]azetidine-1-carboxylate;(1S)-1-methyl-9-(1-methylcyclobutyl)oxy-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid
CID 157396316
tert-butyl 3-[(8-bromo-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)amino]-3-methylazetidine-1-carboxylate
CID 90220768
tert-butyl 3-[[8-(2-fluorophenyl)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]-methylamino]-3-methylazetidine-1-carboxylate
CID 123417669
tert-butyl 3-[(3R)-13-iodo-3-methyl-4-oxo-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-15-yl]-3-methylazetidine-1-carboxylate
CID 86727534
tert-butyl (3S,4S)-4-[(1R)-8-bromo-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]-3-methylpiperidine-1-carboxylate
CID 86727581
CID 90220687
CID 90220687
tert-butyl 3-[[(1R)-8-bromo-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]-3-methylazetidine-1-carboxylate;tert-butyl 3-[[(1R)-8-[(E)-2-ethoxyethenyl]-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]-3-methylazetidine-1-carboxylate
CID 161014673
9-bromo-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 86727301
9-(1,3-dimethylpiperidin-4-yl)-8-(2-fluorophenyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;ethane;methane
CID 144642587
tert-butyl (3S,4S)-4-[(1R)-8-(2-fluorophenyl)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]-3-methylpiperidine-1-carboxylate
CID 86727580

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-3-[(1S)-1-[2-oxo-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]ethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-3-[(1S)-1-[2-oxo-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]ethyl]azetidine-1-carboxylate (CID 144642543) is tert-butyl 3-methyl-3-[(1S)-1-[2-oxo-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]ethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-3-[(1S)-1-[2-oxo-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]ethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-3-[(1S)-1-[2-oxo-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]ethyl]azetidine-1-carboxylate is C[C@@H](c1cc2c(cc1C(F)(F)F)OCC1=NNC(=O)CN12)C1(C)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-methyl-3-[(1S)-1-[2-oxo-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]ethyl]azetidine-1-carboxylate?
The InChIKey is UXTHQXHBPQIJNG-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H27F3N4O4/c1-12(21(5)10-28(11-21)19(31)33-20(2,3)4)13-6-15-16(7-14(13)22(23,24)25)32-9-17-26-27-18(30)8-29(15)17/h6-7,12H,8-11H2,1-5H3,(H,27,30)/t12-/m0/s1.
What are the key properties of tert-butyl 3-methyl-3-[(1S)-1-[2-oxo-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]ethyl]azetidine-1-carboxylate?
tert-butyl 3-methyl-3-[(1S)-1-[2-oxo-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]ethyl]azetidine-1-carboxylate has a molecular weight of 468.48 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-3-[(1S)-1-[2-oxo-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 144642543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).