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

C23H24BrN7O3 — CID 58081711

IUPAC5-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
SMILESCCCCCn1c2c(c(=O)n3c(CCc4nc(-c5ccccc5OC)no4)nnc13)CC(Br)=N2
InChIInChI=1S/C23H24BrN7O3/c1-3-4-7-12-30-21-15(13-17(24)25-21)22(32)31-18(27-28-23(30)31)10-11-19-26-20(29-34-19)14-8-5-6-9-16(14)33-2/h5-6,8-9H,3-4,7,10-13H2,1-2H3
InChIKeyNLRLXHPBXSYKBZ-UHFFFAOYSA-N
MW526.40 g/mol
LogP3.91
Rot. Bonds9

About 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

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 (PubChem CID 58081711) has the molecular formula C23H24BrN7O3 and a molecular weight of 526.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID58081711
Molecular FormulaC23H24BrN7O3
Molecular Weight526.40 g/mol
Exact Mass525.11
IUPAC Name5-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
SMILESCCCCCn1c2c(c(=O)n3c(CCc4nc(-c5ccccc5OC)no4)nnc13)CC(Br)=N2
InChIInChI=1S/C23H24BrN7O3/c1-3-4-7-12-30-21-15(13-17(24)25-21)22(32)31-18(27-28-23(30)31)10-11-19-26-20(29-34-19)14-8-5-6-9-16(14)33-2/h5-6,8-9H,3-4,7,10-13H2,1-2H3
InChIKeyNLRLXHPBXSYKBZ-UHFFFAOYSA-N
XLogP3.91
TPSA112.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.40
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
12-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-5-chloro-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
CID 58081717
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-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
4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 55201236
7-bromo-3-[3-[3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one;2,2,2-trifluoroacetic acid
CID 66725854
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
6-bromo-3-[2-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-[1,2,4]triazolo[4,3-a]purin-5-one
CID 67439762
3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylpropan-1-one
CID 3721998
N,N-diethyl-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 2019912

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCn1c2c(c(=O)n3c(CCc4nc(-c5ccccc5OC)no4)nnc13)CC(Br)=N2.
What is the InChIKey of 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?
The InChIKey is NLRLXHPBXSYKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN7O3/c1-3-4-7-12-30-21-15(13-17(24)25-21)22(32)31-18(27-28-23(30)31)10-11-19-26-20(29-34-19)14-8-5-6-9-16(14)33-2/h5-6,8-9H,3-4,7,10-13H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 526.40 g/mol, XLogP of 3.91, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58081711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).