tert-butyl 12-bromo-11-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylate

C16H20BrN3O2 — CID 122540217

IUPACtert-butyl 12-bromo-11-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylate
SMILESCc1cc2nc3c(n2cc1Br)N(C(=O)OC(C)(C)C)CCC3
InChIInChI=1S/C16H20BrN3O2/c1-10-8-13-18-12-6-5-7-19(15(21)22-16(2,3)4)14(12)20(13)9-11(10)17/h8-9H,5-7H2,1-4H3
InChIKeyQGYGBDSAJHKAAY-UHFFFAOYSA-N
MW366.26 g/mol
LogP4.09
Rot. Bonds

About tert-butyl 12-bromo-11-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylate

tert-butyl 12-bromo-11-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylate (PubChem CID 122540217) has the molecular formula C16H20BrN3O2 and a molecular weight of 366.26 g/mol. Its IUPAC name is tert-butyl 12-bromo-11-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 12-bromo-11-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylate
PubChem CID122540217
Molecular FormulaC16H20BrN3O2
Molecular Weight366.26 g/mol
Exact Mass365.07
IUPAC Nametert-butyl 12-bromo-11-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylate
SMILESCc1cc2nc3c(n2cc1Br)N(C(=O)OC(C)(C)C)CCC3
InChIInChI=1S/C16H20BrN3O2/c1-10-8-13-18-12-6-5-7-19(15(21)22-16(2,3)4)14(12)20(13)9-11(10)17/h8-9H,5-7H2,1-4H3
InChIKeyQGYGBDSAJHKAAY-UHFFFAOYSA-N
XLogP4.09
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 12-bromo-11-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylate with MolForge

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Related Compounds

12-bromo-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid
CID 122540226
tert-butyl 6,7-dihydro-5H-[1,3]thiazolo[5,4-b]pyridine-4-carboxylate
CID 142484543
tert-butyl 7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 72710357
tert-butyl 2-chloro-4-methyl-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate
CID 86690274
tert-butyl 3-bromo-4-methylpyrrole-1-carboxylate
CID 122370031
tert-butyl 6-amino-5-methyl-2,3-dihydroindole-1-carboxylate
CID 83212361
tert-butyl 5-bromo-7-methyl-2,3-dihydroindole-1-carboxylate
CID 153360716
tert-butyl 2-bromo-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 90284882
tert-butyl 2-bromo-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;ethane
CID 144671243
tert-butyl 6-bromo-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 121207730
2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]propanedioic acid
CID 155390785
tert-butyl 3-bromo-5,6-dihydroimidazo[1,2-c]triazole-4-carboxylate
CID 146661992

Frequently Asked Questions

What is the IUPAC name of tert-butyl 12-bromo-11-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylate?
The IUPAC name of tert-butyl 12-bromo-11-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylate (CID 122540217) is tert-butyl 12-bromo-11-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylate.
What is the SMILES notation for tert-butyl 12-bromo-11-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylate?
The canonical SMILES for tert-butyl 12-bromo-11-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylate is Cc1cc2nc3c(n2cc1Br)N(C(=O)OC(C)(C)C)CCC3.
What is the InChIKey of tert-butyl 12-bromo-11-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylate?
The InChIKey is QGYGBDSAJHKAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O2/c1-10-8-13-18-12-6-5-7-19(15(21)22-16(2,3)4)14(12)20(13)9-11(10)17/h8-9H,5-7H2,1-4H3.
What are the key properties of tert-butyl 12-bromo-11-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylate?
tert-butyl 12-bromo-11-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylate has a molecular weight of 366.26 g/mol, XLogP of 4.09, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 12-bromo-11-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylate is sourced from PubChem (CID 122540217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).