6-bromo-9-butan-2-yl-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione

C15H18BrN3O2 — CID 10405734

IUPAC6-bromo-9-butan-2-yl-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione
SMILESCCC(C)N1CCc2c(Br)cc3[nH]c(=O)c(=O)[nH]c3c2C1
InChIInChI=1S/C15H18BrN3O2/c1-3-8(2)19-5-4-9-10(7-19)13-12(6-11(9)16)17-14(20)15(21)18-13/h6,8H,3-5,7H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyJLUIVZIFGHVQKL-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.14
Rot. Bonds2

About 6-bromo-9-butan-2-yl-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione

6-bromo-9-butan-2-yl-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione (PubChem CID 10405734) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is 6-bromo-9-butan-2-yl-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione.

Molecular Properties

Compound Name6-bromo-9-butan-2-yl-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione
PubChem CID10405734
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Name6-bromo-9-butan-2-yl-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione
SMILESCCC(C)N1CCc2c(Br)cc3[nH]c(=O)c(=O)[nH]c3c2C1
InChIInChI=1S/C15H18BrN3O2/c1-3-8(2)19-5-4-9-10(7-19)13-12(6-11(9)16)17-14(20)15(21)18-13/h6,8H,3-5,7H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyJLUIVZIFGHVQKL-UHFFFAOYSA-N
XLogP2.14
TPSA68.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-9-butan-2-yl-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione?
The IUPAC name of 6-bromo-9-butan-2-yl-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione (CID 10405734) is 6-bromo-9-butan-2-yl-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione.
What is the SMILES notation for 6-bromo-9-butan-2-yl-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione?
The canonical SMILES for 6-bromo-9-butan-2-yl-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione is CCC(C)N1CCc2c(Br)cc3[nH]c(=O)c(=O)[nH]c3c2C1.
What is the InChIKey of 6-bromo-9-butan-2-yl-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione?
The InChIKey is JLUIVZIFGHVQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-3-8(2)19-5-4-9-10(7-19)13-12(6-11(9)16)17-14(20)15(21)18-13/h6,8H,3-5,7H2,1-2H3,(H,17,20)(H,18,21).
What are the key properties of 6-bromo-9-butan-2-yl-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione?
6-bromo-9-butan-2-yl-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione has a molecular weight of 352.23 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-9-butan-2-yl-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione is sourced from PubChem (CID 10405734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).