tert-butyl 5-bromo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate

C15H20BrN3O3 — CID 167242384

IUPACtert-butyl 5-bromo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3ncc(Br)cc3OCC2C1
InChIInChI=1S/C15H20BrN3O3/c1-15(2,3)22-14(20)18-4-5-19-11(8-18)9-21-12-6-10(16)7-17-13(12)19/h6-7,11H,4-5,8-9H2,1-3H3
InChIKeyHWLZRKMRIZXCQD-UHFFFAOYSA-N
MW370.25 g/mol
LogP2.66
Rot. Bonds

About tert-butyl 5-bromo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate

tert-butyl 5-bromo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate (PubChem CID 167242384) has the molecular formula C15H20BrN3O3 and a molecular weight of 370.25 g/mol. Its IUPAC name is tert-butyl 5-bromo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
PubChem CID167242384
Molecular FormulaC15H20BrN3O3
Molecular Weight370.25 g/mol
Exact Mass369.07
IUPAC Nametert-butyl 5-bromo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3ncc(Br)cc3OCC2C1
InChIInChI=1S/C15H20BrN3O3/c1-15(2,3)22-14(20)18-4-5-19-11(8-18)9-21-12-6-10(16)7-17-13(12)19/h6-7,11H,4-5,8-9H2,1-3H3
InChIKeyHWLZRKMRIZXCQD-UHFFFAOYSA-N
XLogP2.66
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-bromo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate with MolForge

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Related Compounds

tert-butyl 5-prop-1-en-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 167242379
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
tert-butyl 3-(5-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pyrrolidine-1-carboxylate
CID 134494479
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)-2-oxo-6-(trifluoromethyl)-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 171587842
tert-butyl (10S)-5-amino-4-cyano-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 171094764
tert-butyl (11S)-5-bromo-15-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 150070233
tert-butyl (7R)-12-bromo-11-chloro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
CID 142469001
9-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxylic acid
CID 170727077
tert-butyl (4aS)-8-amino-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
CID 155694982
tert-butyl 8-carbamoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
CID 170727205
tert-butyl (7S)-12-bromo-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate
CID 164839977

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate?
The IUPAC name of 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) is tert-butyl 5-bromo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate is CC(C)(C)OC(=O)N1CCN2c3ncc(Br)cc3OCC2C1.
What is the InChIKey of tert-butyl 5-bromo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate?
The InChIKey is HWLZRKMRIZXCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O3/c1-15(2,3)22-14(20)18-4-5-19-11(8-18)9-21-12-6-10(16)7-17-13(12)19/h6-7,11H,4-5,8-9H2,1-3H3.
What are the key properties of tert-butyl 5-bromo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate?
tert-butyl 5-bromo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate has a molecular weight of 370.25 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate is sourced from PubChem (CID 167242384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).