5-bromo-4-pyridin-4-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene

C14H12BrN5 — CID 103319481

IUPAC5-bromo-4-pyridin-4-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
SMILESBrc1c(-c2ccncc2)nn2c3c(cnc12)CNCC3
InChIInChI=1S/C14H12BrN5/c15-12-13(9-1-4-16-5-2-9)19-20-11-3-6-17-7-10(11)8-18-14(12)20/h1-2,4-5,8,17H,3,6-7H2
InChIKeyXDEOBBUEJOGWTM-UHFFFAOYSA-N
MW330.19 g/mol
LogP2.20
Rot. Bonds1

About 5-bromo-4-pyridin-4-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene

5-bromo-4-pyridin-4-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene (PubChem CID 103319481) has the molecular formula C14H12BrN5 and a molecular weight of 330.19 g/mol. Its IUPAC name is 5-bromo-4-pyridin-4-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene.

Molecular Properties

Compound Name5-bromo-4-pyridin-4-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
PubChem CID103319481
Molecular FormulaC14H12BrN5
Molecular Weight330.19 g/mol
Exact Mass329.03
IUPAC Name5-bromo-4-pyridin-4-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
SMILESBrc1c(-c2ccncc2)nn2c3c(cnc12)CNCC3
InChIInChI=1S/C14H12BrN5/c15-12-13(9-1-4-16-5-2-9)19-20-11-3-6-17-7-10(11)8-18-14(12)20/h1-2,4-5,8,17H,3,6-7H2
InChIKeyXDEOBBUEJOGWTM-UHFFFAOYSA-N
XLogP2.20
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-chlorophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 103317209
2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-4-carboxamide
CID 103281712
(2-bromo-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-1-yl)-pyridin-4-ylmethanone
CID 112534037
2,7,11-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 121249668
4-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 83848903
7-pyridin-4-yl-1,2,3,4-tetrahydroisoquinoline
CID 58416433
3-bromo-2-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 83904556
3-bromo-7-cyclopropyl-2-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136841736
3-bromo-2-phenyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine
CID 69490103
3-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 82587820
3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 170327994
3-pyridin-4-yl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine
CID 82469408

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-pyridin-4-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
The IUPAC name of 5-bromo-4-pyridin-4-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene (CID 103319481) is 5-bromo-4-pyridin-4-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene.
What is the SMILES notation for 5-bromo-4-pyridin-4-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
The canonical SMILES for 5-bromo-4-pyridin-4-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene is Brc1c(-c2ccncc2)nn2c3c(cnc12)CNCC3.
What is the InChIKey of 5-bromo-4-pyridin-4-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
The InChIKey is XDEOBBUEJOGWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN5/c15-12-13(9-1-4-16-5-2-9)19-20-11-3-6-17-7-10(11)8-18-14(12)20/h1-2,4-5,8,17H,3,6-7H2.
What are the key properties of 5-bromo-4-pyridin-4-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
5-bromo-4-pyridin-4-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene has a molecular weight of 330.19 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-pyridin-4-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene is sourced from PubChem (CID 103319481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).