12-bromo-3-(oxan-4-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C13H12BrN5O — CID 135218603

IUPAC12-bromo-3-(oxan-4-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESBrc1cnc2ncc3nnc(C4CCOCC4)n3c2c1
InChIInChI=1S/C13H12BrN5O/c14-9-5-10-12(15-6-9)16-7-11-17-18-13(19(10)11)8-1-3-20-4-2-8/h5-8H,1-4H2
InChIKeyYQDOMLHAQOJGOS-UHFFFAOYSA-N
MW334.18 g/mol
LogP2.33
Rot. Bonds1

About 12-bromo-3-(oxan-4-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

12-bromo-3-(oxan-4-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 135218603) has the molecular formula C13H12BrN5O and a molecular weight of 334.18 g/mol. Its IUPAC name is 12-bromo-3-(oxan-4-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name12-bromo-3-(oxan-4-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID135218603
Molecular FormulaC13H12BrN5O
Molecular Weight334.18 g/mol
Exact Mass333.02
IUPAC Name12-bromo-3-(oxan-4-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESBrc1cnc2ncc3nnc(C4CCOCC4)n3c2c1
InChIInChI=1S/C13H12BrN5O/c14-9-5-10-12(15-6-9)16-7-11-17-18-13(19(10)11)8-1-3-20-4-2-8/h5-8H,1-4H2
InChIKeyYQDOMLHAQOJGOS-UHFFFAOYSA-N
XLogP2.33
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.18
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-bromo-3-(oxan-4-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Related Compounds

N,N-dimethyl-1-[4-[1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]piperidin-4-amine
CID 142398564
6-bromo-3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyridine
CID 66570785
N,N-dimethyl-1-[4-[3-(oxan-4-yl)-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]piperidin-4-amine
CID 142398476
N,N-dimethyl-2-[4-[1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenoxy]ethanamine
CID 142398441
5-bromo-2-(oxan-4-yl)pyrimidine
CID 76848543
6-methyl-3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyridine
CID 117138783
7-(5-bromo-3,3-dimethyl-2H-pyrrolo[2,3-b]pyridine-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one;methane
CID 160853507
5-bromo-3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridine
CID 83900543
3-bromo-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole
CID 122689843
8-methyl-3-(oxan-4-yl)imidazo[1,5-a]pyridine
CID 117146255
8-[5-(difluoromethyl)-3-pyridinyl]-4-methyl-1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline
CID 164618247
[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methanamine;12-(oxan-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 158799680

Frequently Asked Questions

What is the IUPAC name of 12-bromo-3-(oxan-4-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 12-bromo-3-(oxan-4-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 135218603) is 12-bromo-3-(oxan-4-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 12-bromo-3-(oxan-4-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 12-bromo-3-(oxan-4-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is Brc1cnc2ncc3nnc(C4CCOCC4)n3c2c1.
What is the InChIKey of 12-bromo-3-(oxan-4-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is YQDOMLHAQOJGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5O/c14-9-5-10-12(15-6-9)16-7-11-17-18-13(19(10)11)8-1-3-20-4-2-8/h5-8H,1-4H2.
What are the key properties of 12-bromo-3-(oxan-4-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
12-bromo-3-(oxan-4-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 334.18 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-3-(oxan-4-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 135218603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).