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

C46H62N8O8 — CID 160730895

IUPACtert-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
SMILESC=C(c1cc2c(cc1C)OCC1=NNC(=O)[C@@H](C)N12)C1(C)CN(C(=O)OC(C)(C)C)C1.Cc1cc2c(cc1C(C)C1(C)CN(C(=O)OC(C)(C)C)C1)N1C(=NNC(=O)[C@H]1C)CO2
InChIInChI=1S/C23H32N4O4.C23H30N4O4/c2*1-13-8-18-17(27-15(3)20(28)25-24-19(27)10-30-18)9-16(13)14(2)23(7)11-26(12-23)21(29)31-22(4,5)6/h8-9,14-15H,10-12H2,1-7H3,(H,25,28);8-9,15H,2,10-12H2,1,3-7H3,(H,25,28)/t14?,15-;15-/m11/s1
InChIKeyRUHZYKUMDUBKME-XXOYEKJFSA-N
MW855.05 g/mol
LogP6.68
Rot. Bonds4

About 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

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 (PubChem CID 160730895) has the molecular formula C46H62N8O8 and a molecular weight of 855.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID160730895
Molecular FormulaC46H62N8O8
Molecular Weight855.05 g/mol
Exact Mass854.47
IUPAC Nametert-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
SMILESC=C(c1cc2c(cc1C)OCC1=NNC(=O)[C@@H](C)N12)C1(C)CN(C(=O)OC(C)(C)C)C1.Cc1cc2c(cc1C(C)C1(C)CN(C(=O)OC(C)(C)C)C1)N1C(=NNC(=O)[C@H]1C)CO2
InChIInChI=1S/C23H32N4O4.C23H30N4O4/c2*1-13-8-18-17(27-15(3)20(28)25-24-19(27)10-30-18)9-16(13)14(2)23(7)11-26(12-23)21(29)31-22(4,5)6/h8-9,14-15H,10-12H2,1-7H3,(H,25,28);8-9,15H,2,10-12H2,1,3-7H3,(H,25,28)/t14?,15-;15-/m11/s1
InChIKeyRUHZYKUMDUBKME-XXOYEKJFSA-N
XLogP6.68
TPSA166.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.05
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Launch Full Analysis

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-[(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 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-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-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
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
acetic acid;9-[azetidin-3-yl(methyl)amino]-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl 3-[(1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)-methylamino]azetidine-1-carboxylate
CID 157170317
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-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 86727628
tert-butyl 2-[[(1S)-8-fluoro-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]azetidine-1-carboxylate
CID 90220870

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(c1cc2c(cc1C)OCC1=NNC(=O)[C@@H](C)N12)C1(C)CN(C(=O)OC(C)(C)C)C1.Cc1cc2c(cc1C(C)C1(C)CN(C(=O)OC(C)(C)C)C1)N1C(=NNC(=O)[C@H]1C)CO2.
What is the InChIKey of 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?
The InChIKey is RUHZYKUMDUBKME-XXOYEKJFSA-N. The full InChI is InChI=1S/C23H32N4O4.C23H30N4O4/c2*1-13-8-18-17(27-15(3)20(28)25-24-19(27)10-30-18)9-16(13)14(2)23(7)11-26(12-23)21(29)31-22(4,5)6/h8-9,14-15H,10-12H2,1-7H3,(H,25,28);8-9,15H,2,10-12H2,1,3-7H3,(H,25,28)/t14?,15-;15-/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 855.05 g/mol, XLogP of 6.68, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160730895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).