5-bromo-8-(4-fluorobutyl)-12-methyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one

C12H13BrFN5O — CID 58081734

IUPAC5-bromo-8-(4-fluorobutyl)-12-methyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
SMILESCc1nnc2n(CCCCF)c3c(c(=O)n12)CC(Br)=N3
InChIInChI=1S/C12H13BrFN5O/c1-7-16-17-12-18(5-3-2-4-14)10-8(6-9(13)15-10)11(20)19(7)12/h2-6H2,1H3
InChIKeyGRZYIWYOSUOHPF-UHFFFAOYSA-N
MW342.17 g/mol
LogP1.93
Rot. Bonds4

About 5-bromo-8-(4-fluorobutyl)-12-methyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one

5-bromo-8-(4-fluorobutyl)-12-methyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one (PubChem CID 58081734) has the molecular formula C12H13BrFN5O and a molecular weight of 342.17 g/mol. Its IUPAC name is 5-bromo-8-(4-fluorobutyl)-12-methyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one.

Molecular Properties

Compound Name5-bromo-8-(4-fluorobutyl)-12-methyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
PubChem CID58081734
Molecular FormulaC12H13BrFN5O
Molecular Weight342.17 g/mol
Exact Mass341.03
IUPAC Name5-bromo-8-(4-fluorobutyl)-12-methyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
SMILESCc1nnc2n(CCCCF)c3c(c(=O)n12)CC(Br)=N3
InChIInChI=1S/C12H13BrFN5O/c1-7-16-17-12-18(5-3-2-4-14)10-8(6-9(13)15-10)11(20)19(7)12/h2-6H2,1H3
InChIKeyGRZYIWYOSUOHPF-UHFFFAOYSA-N
XLogP1.93
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

12-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
CID 58081679
5-bromo-12-(1-methylimidazol-2-yl)-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
CID 58081722
12-methyl-8-pentyl-5-pyridin-4-yl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
CID 58081622
5-bromo-8-pentyl-12-(1,3-thiazol-2-yl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
CID 58081758
5-bromo-12-(3-fluoro-4-pyridinyl)-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one;2,2,2-trifluoroacetic acid
CID 161053527
5-bromo-8-pentyl-12-(pyridin-4-ylmethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one;2,2,2-trifluoroacetic acid
CID 162199395
3-(5-bromo-2-oxo-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-12-yl)-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
CID 161396197
5-bromo-12-[2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
CID 58081711
3-(5-bromo-2-oxo-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-12-yl)-N-(2-phenylethyl)propanamide
CID 58081744
5-bromo-12-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
CID 58081694
5-bromo-8-pentyl-12-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
CID 58081665
7-(cyclobutadienyl)-3-methyl-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one
CID 66725479

Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-(4-fluorobutyl)-12-methyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
The IUPAC name of 5-bromo-8-(4-fluorobutyl)-12-methyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one (CID 58081734) is 5-bromo-8-(4-fluorobutyl)-12-methyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one.
What is the SMILES notation for 5-bromo-8-(4-fluorobutyl)-12-methyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
The canonical SMILES for 5-bromo-8-(4-fluorobutyl)-12-methyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one is Cc1nnc2n(CCCCF)c3c(c(=O)n12)CC(Br)=N3.
What is the InChIKey of 5-bromo-8-(4-fluorobutyl)-12-methyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
The InChIKey is GRZYIWYOSUOHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN5O/c1-7-16-17-12-18(5-3-2-4-14)10-8(6-9(13)15-10)11(20)19(7)12/h2-6H2,1H3.
What are the key properties of 5-bromo-8-(4-fluorobutyl)-12-methyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
5-bromo-8-(4-fluorobutyl)-12-methyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one has a molecular weight of 342.17 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-(4-fluorobutyl)-12-methyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one is sourced from PubChem (CID 58081734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).