tert-butyl 5-bromo-9-oxo-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate

C16H21BrN4O3 — CID 178002077

IUPACtert-butyl 5-bromo-9-oxo-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3ncc(Br)cc3NC(=O)CC2C1
InChIInChI=1S/C16H21BrN4O3/c1-16(2,3)24-15(23)20-4-5-21-11(9-20)7-13(22)19-12-6-10(17)8-18-14(12)21/h6,8,11H,4-5,7,9H2,1-3H3,(H,19,22)
InChIKeyFQYQWZAHTVFMAT-UHFFFAOYSA-N
MW397.27 g/mol
LogP2.61
Rot. Bonds

About tert-butyl 5-bromo-9-oxo-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate

tert-butyl 5-bromo-9-oxo-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate (PubChem CID 178002077) has the molecular formula C16H21BrN4O3 and a molecular weight of 397.27 g/mol. Its IUPAC name is tert-butyl 5-bromo-9-oxo-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-9-oxo-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
PubChem CID178002077
Molecular FormulaC16H21BrN4O3
Molecular Weight397.27 g/mol
Exact Mass396.08
IUPAC Nametert-butyl 5-bromo-9-oxo-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3ncc(Br)cc3NC(=O)CC2C1
InChIInChI=1S/C16H21BrN4O3/c1-16(2,3)24-15(23)20-4-5-21-11(9-20)7-13(22)19-12-6-10(17)8-18-14(12)21/h6,8,11H,4-5,7,9H2,1-3H3,(H,19,22)
InChIKeyFQYQWZAHTVFMAT-UHFFFAOYSA-N
XLogP2.61
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-bromo-9-oxo-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate with MolForge

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Related Compounds

tert-butyl 9-oxo-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
CID 164854793
tert-butyl 5-bromo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 167242384
tert-butyl 3-(5-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pyrrolidine-1-carboxylate
CID 134494479
bromomethane;tert-butyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate
CID 90781891
tert-butyl (4aS)-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate
CID 67247695
tert-butyl 10-methyl-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate
CID 67248380
3-O-tert-butyl 10-O-ethyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3,10-dicarboxylate
CID 67249527
tert-butyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 46739269
tert-butyl (11R)-5-fluoro-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
CID 171587609
tert-butyl (11S)-9-methyl-8-oxo-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
CID 171587851
tert-butyl 4-(5-bromo-3-cyano-2-pyridinyl)piperazine-1-carboxylate
CID 66524905
tert-butyl 2-(3-bromophenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 68712539

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-9-oxo-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate?
The IUPAC name of tert-butyl 5-bromo-9-oxo-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate (CID 178002077) is tert-butyl 5-bromo-9-oxo-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-9-oxo-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-9-oxo-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate is CC(C)(C)OC(=O)N1CCN2c3ncc(Br)cc3NC(=O)CC2C1.
What is the InChIKey of tert-butyl 5-bromo-9-oxo-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate?
The InChIKey is FQYQWZAHTVFMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O3/c1-16(2,3)24-15(23)20-4-5-21-11(9-20)7-13(22)19-12-6-10(17)8-18-14(12)21/h6,8,11H,4-5,7,9H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl 5-bromo-9-oxo-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate?
tert-butyl 5-bromo-9-oxo-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate has a molecular weight of 397.27 g/mol, XLogP of 2.61, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-9-oxo-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate is sourced from PubChem (CID 178002077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).