7-bromo-N-(1,2-oxazol-3-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine

C12H9BrN6O — CID 163527695

IUPAC7-bromo-N-(1,2-oxazol-3-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine
SMILESBrc1cc2cn/c(=N\c3ccon3)nc-2n2c1NCC2
InChIInChI=1S/C12H9BrN6O/c13-8-5-7-6-15-12(16-9-1-4-20-18-9)17-10(7)19-3-2-14-11(8)19/h1,4-6,14H,2-3H2/b16-12+
InChIKeyRYLPTTIHFVRKPE-FOWTUZBSSA-N
MW333.15 g/mol
LogP1.79
Rot. Bonds1

About 7-bromo-N-(1,2-oxazol-3-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine

7-bromo-N-(1,2-oxazol-3-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine (PubChem CID 163527695) has the molecular formula C12H9BrN6O and a molecular weight of 333.15 g/mol. Its IUPAC name is 7-bromo-N-(1,2-oxazol-3-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine.

Molecular Properties

Compound Name7-bromo-N-(1,2-oxazol-3-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine
PubChem CID163527695
Molecular FormulaC12H9BrN6O
Molecular Weight333.15 g/mol
Exact Mass332.00
IUPAC Name7-bromo-N-(1,2-oxazol-3-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine
SMILESBrc1cc2cn/c(=N\c3ccon3)nc-2n2c1NCC2
InChIInChI=1S/C12H9BrN6O/c13-8-5-7-6-15-12(16-9-1-4-20-18-9)17-10(7)19-3-2-14-11(8)19/h1,4-6,14H,2-3H2/b16-12+
InChIKeyRYLPTTIHFVRKPE-FOWTUZBSSA-N
XLogP1.79
TPSA81.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-bromo-N-(1,2-oxazol-3-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine with MolForge

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Related Compounds

7-bromo-N-(1,3,4-thiadiazol-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine
CID 172827473
9-bromo-N-ethyl-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine
CID 169074657
9-bromo-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine
CID 169075131
(Z)-7-(2-chlorophenyl)-N-(2-methylpyrazol-3-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine
CID 169075047
2-fluoro-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)aniline
CID 169075199
N-(2-fluoro-4-piperazin-1-ylphenyl)-7-pyridin-4-yl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine
CID 169074983
6-bromo-N-methyl-8,9-dihydro-7H-imidazo[2,1-h]pteridin-2-imine
CID 169074729
7-(4-chlorophenyl)-N-(2-fluoro-4-piperazin-1-ylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine
CID 169074989
2-fluoro-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]aniline
CID 169075167
7-(2,4-dichlorophenyl)-N-(2-fluoro-4-piperazin-1-ylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine
CID 169075139
3-[4-methyl-3-[12-[(1-methyl-1,2,4-triazol-3-yl)imino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 175718212
5-(12-ethylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)-2-fluoro-4-methylaniline
CID 169074701

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-(1,2-oxazol-3-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine?
The IUPAC name of 7-bromo-N-(1,2-oxazol-3-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine (CID 163527695) is 7-bromo-N-(1,2-oxazol-3-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine.
What is the SMILES notation for 7-bromo-N-(1,2-oxazol-3-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine?
The canonical SMILES for 7-bromo-N-(1,2-oxazol-3-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine is Brc1cc2cn/c(=N\c3ccon3)nc-2n2c1NCC2.
What is the InChIKey of 7-bromo-N-(1,2-oxazol-3-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine?
The InChIKey is RYLPTTIHFVRKPE-FOWTUZBSSA-N. The full InChI is InChI=1S/C12H9BrN6O/c13-8-5-7-6-15-12(16-9-1-4-20-18-9)17-10(7)19-3-2-14-11(8)19/h1,4-6,14H,2-3H2/b16-12+.
What are the key properties of 7-bromo-N-(1,2-oxazol-3-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine?
7-bromo-N-(1,2-oxazol-3-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine has a molecular weight of 333.15 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-(1,2-oxazol-3-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine is sourced from PubChem (CID 163527695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).