tert-butyl 3-[[1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]methyl]-3-propan-2-ylazetidine-1-carboxylate

C29H46N4O5Si — CID 157483557

IUPACtert-butyl 3-[[1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]methyl]-3-propan-2-ylazetidine-1-carboxylate
SMILESCC1C(=O)N(COCC[Si](C)(C)C)N=C2COc3ccc(CC4(C(C)C)CN(C(=O)OC(C)(C)C)C4)cc3N21
InChIInChI=1S/C29H46N4O5Si/c1-20(2)29(17-31(18-29)27(35)38-28(4,5)6)15-22-10-11-24-23(14-22)33-21(3)26(34)32(30-25(33)16-37-24)19-36-12-13-39(7,8)9/h10-11,14,20-21H,12-13,15-19H2,1-9H3
InChIKeyLELLLDNZLZPSJX-UHFFFAOYSA-N
MW558.80 g/mol
LogP5.18
Rot. Bonds8

About tert-butyl 3-[[1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]methyl]-3-propan-2-ylazetidine-1-carboxylate

tert-butyl 3-[[1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]methyl]-3-propan-2-ylazetidine-1-carboxylate (PubChem CID 157483557) has the molecular formula C29H46N4O5Si and a molecular weight of 558.80 g/mol. Its IUPAC name is tert-butyl 3-[[1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]methyl]-3-propan-2-ylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]methyl]-3-propan-2-ylazetidine-1-carboxylate
PubChem CID157483557
Molecular FormulaC29H46N4O5Si
Molecular Weight558.80 g/mol
Exact Mass558.32
IUPAC Nametert-butyl 3-[[1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]methyl]-3-propan-2-ylazetidine-1-carboxylate
SMILESCC1C(=O)N(COCC[Si](C)(C)C)N=C2COc3ccc(CC4(C(C)C)CN(C(=O)OC(C)(C)C)C4)cc3N21
InChIInChI=1S/C29H46N4O5Si/c1-20(2)29(17-31(18-29)27(35)38-28(4,5)6)15-22-10-11-24-23(14-22)33-21(3)26(34)32(30-25(33)16-37-24)19-36-12-13-39(7,8)9/h10-11,14,20-21H,12-13,15-19H2,1-9H3
InChIKeyLELLLDNZLZPSJX-UHFFFAOYSA-N
XLogP5.18
TPSA83.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.80
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]methyl]-3-propan-2-ylazetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperazine-1-carboxylate
CID 86727593
8-bromo-9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-1-methyl-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-1-methyl-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 160754526
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-[[4-(1-ethoxy-1-oxopropan-2-yl)-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate
CID 86727357
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-[(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 2-benzyl-4-(1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 86727405
(1R)-9-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl 4-[(1R)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperidine-1-carboxylate
CID 160994534
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 6-[[3-methyl-1-oxo-2-[[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]methyl]-3H-isoindol-5-yl]oxy]-2-azaspiro[3.3]heptane-2-carboxylate
CID 177251391
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-[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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]methyl]-3-propan-2-ylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]methyl]-3-propan-2-ylazetidine-1-carboxylate (CID 157483557) is tert-butyl 3-[[1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]methyl]-3-propan-2-ylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]methyl]-3-propan-2-ylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]methyl]-3-propan-2-ylazetidine-1-carboxylate is CC1C(=O)N(COCC[Si](C)(C)C)N=C2COc3ccc(CC4(C(C)C)CN(C(=O)OC(C)(C)C)C4)cc3N21.
What is the InChIKey of tert-butyl 3-[[1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]methyl]-3-propan-2-ylazetidine-1-carboxylate?
The InChIKey is LELLLDNZLZPSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N4O5Si/c1-20(2)29(17-31(18-29)27(35)38-28(4,5)6)15-22-10-11-24-23(14-22)33-21(3)26(34)32(30-25(33)16-37-24)19-36-12-13-39(7,8)9/h10-11,14,20-21H,12-13,15-19H2,1-9H3.
What are the key properties of tert-butyl 3-[[1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]methyl]-3-propan-2-ylazetidine-1-carboxylate?
tert-butyl 3-[[1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]methyl]-3-propan-2-ylazetidine-1-carboxylate has a molecular weight of 558.80 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]methyl]-3-propan-2-ylazetidine-1-carboxylate is sourced from PubChem (CID 157483557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).