5-bromo-12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene

C14H17BrN4 — CID 56643919

IUPAC5-bromo-12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene
SMILESBrc1cnc2c(c1)nc1n2CCN(C2CCC2)CC1
InChIInChI=1S/C14H17BrN4/c15-10-8-12-14(16-9-10)19-7-6-18(11-2-1-3-11)5-4-13(19)17-12/h8-9,11H,1-7H2
InChIKeyCHANOQXBIMBYAT-UHFFFAOYSA-N
MW321.22 g/mol
LogP2.60
Rot. Bonds1

About 5-bromo-12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene

5-bromo-12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene (PubChem CID 56643919) has the molecular formula C14H17BrN4 and a molecular weight of 321.22 g/mol. Its IUPAC name is 5-bromo-12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene.

Molecular Properties

Compound Name5-bromo-12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene
PubChem CID56643919
Molecular FormulaC14H17BrN4
Molecular Weight321.22 g/mol
Exact Mass320.06
IUPAC Name5-bromo-12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene
SMILESBrc1cnc2c(c1)nc1n2CCN(C2CCC2)CC1
InChIInChI=1S/C14H17BrN4/c15-10-8-12-14(16-9-10)19-7-6-18(11-2-1-3-11)5-4-13(19)17-12/h8-9,11H,1-7H2
InChIKeyCHANOQXBIMBYAT-UHFFFAOYSA-N
XLogP2.60
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-bromo-12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraen-5-yl)-N-methylaniline
CID 70865725
3-cyclobutyl-8-(4-cyclobutylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063723
6-bromo-3-cyclobutylimidazo[4,5-b]pyridin-2-amine
CID 79306648
3-cyclobutyl-8-(2-methylpyrimidin-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063862
(3R)-14-bromo-1,7,11-triazatetracyclo[8.7.0.03,7.012,17]heptadeca-10,12(17),13,15-tetraene
CID 86334637
3-cyclobutyl-8-phenyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063789
3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-8-carbonitrile
CID 58063984
3-cyclobutyl-8-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 56644753
1-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-N,N-dimethylmethanamine
CID 58063893
3-cyclobutyl-8-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063740
3-cyclobutyl-8-(4-methylimidazol-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 46871613
6-bromo-2-(2-chloroethyl)-3-cyclobutylimidazo[4,5-b]pyridine
CID 79302688

Frequently Asked Questions

What is the IUPAC name of 5-bromo-12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene?
The IUPAC name of 5-bromo-12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene (CID 56643919) is 5-bromo-12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene.
What is the SMILES notation for 5-bromo-12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene?
The canonical SMILES for 5-bromo-12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene is Brc1cnc2c(c1)nc1n2CCN(C2CCC2)CC1.
What is the InChIKey of 5-bromo-12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene?
The InChIKey is CHANOQXBIMBYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4/c15-10-8-12-14(16-9-10)19-7-6-18(11-2-1-3-11)5-4-13(19)17-12/h8-9,11H,1-7H2.
What are the key properties of 5-bromo-12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene?
5-bromo-12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene has a molecular weight of 321.22 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene is sourced from PubChem (CID 56643919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).