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

C26H29BrN6O3 — CID 160853507

IUPAC7-(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
SMILESC.Cc1cc2c(cc1C(=O)N1CC(C)(C)c3cc(Br)cnc31)[nH]c(=O)c1nnc(C3CCOCC3)n12
InChIInChI=1S/C25H25BrN6O3.CH4/c1-13-8-19-18(28-23(33)22-30-29-20(32(19)22)14-4-6-35-7-5-14)10-16(13)24(34)31-12-25(2,3)17-9-15(26)11-27-21(17)31;/h8-11,14H,4-7,12H2,1-3H3,(H,28,33);1H4
InChIKeySJOJGADJVFIMBA-UHFFFAOYSA-N
MW553.46 g/mol
LogP4.50
Rot. Bonds2

About 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

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 (PubChem CID 160853507) has the molecular formula C26H29BrN6O3 and a molecular weight of 553.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID160853507
Molecular FormulaC26H29BrN6O3
Molecular Weight553.46 g/mol
Exact Mass552.15
IUPAC Name7-(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
SMILESC.Cc1cc2c(cc1C(=O)N1CC(C)(C)c3cc(Br)cnc31)[nH]c(=O)c1nnc(C3CCOCC3)n12
InChIInChI=1S/C25H25BrN6O3.CH4/c1-13-8-19-18(28-23(33)22-30-29-20(32(19)22)14-4-6-35-7-5-14)10-16(13)24(34)31-12-25(2,3)17-9-15(26)11-27-21(17)31;/h8-11,14H,4-7,12H2,1-3H3,(H,28,33);1H4
InChIKeySJOJGADJVFIMBA-UHFFFAOYSA-N
XLogP4.50
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.46
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.Cc1cc2c(cc1C(=O)N1CC(C)(C)c3cc(Br)cnc31)[nH]c(=O)c1nnc(C3CCOCC3)n12.
What is the InChIKey of 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?
The InChIKey is SJOJGADJVFIMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN6O3.CH4/c1-13-8-19-18(28-23(33)22-30-29-20(32(19)22)14-4-6-35-7-5-14)10-16(13)24(34)31-12-25(2,3)17-9-15(26)11-27-21(17)31;/h8-11,14H,4-7,12H2,1-3H3,(H,28,33);1H4.
What are the key properties of 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?
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 has a molecular weight of 553.46 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160853507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).