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

C16H20BrN3O2 — CID 10090284

IUPAC6-bromo-9-(3-methylbutyl)-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione
SMILESCC(C)CCN1CCc2c(Br)cc3[nH]c(=O)c(=O)[nH]c3c2C1
InChIInChI=1S/C16H20BrN3O2/c1-9(2)3-5-20-6-4-10-11(8-20)14-13(7-12(10)17)18-15(21)16(22)19-14/h7,9H,3-6,8H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyNZJUQOAVHJUPHZ-UHFFFAOYSA-N
MW366.26 g/mol
LogP2.38
Rot. Bonds3

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

6-bromo-9-(3-methylbutyl)-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione (PubChem CID 10090284) has the molecular formula C16H20BrN3O2 and a molecular weight of 366.26 g/mol. Its IUPAC name is 6-bromo-9-(3-methylbutyl)-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione.

Molecular Properties

Compound Name6-bromo-9-(3-methylbutyl)-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione
PubChem CID10090284
Molecular FormulaC16H20BrN3O2
Molecular Weight366.26 g/mol
Exact Mass365.07
IUPAC Name6-bromo-9-(3-methylbutyl)-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione
SMILESCC(C)CCN1CCc2c(Br)cc3[nH]c(=O)c(=O)[nH]c3c2C1
InChIInChI=1S/C16H20BrN3O2/c1-9(2)3-5-20-6-4-10-11(8-20)14-13(7-12(10)17)18-15(21)16(22)19-14/h7,9H,3-6,8H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyNZJUQOAVHJUPHZ-UHFFFAOYSA-N
XLogP2.38
TPSA68.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 52.38
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-(3-methylbutyl)-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione?
The IUPAC name of 6-bromo-9-(3-methylbutyl)-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione (CID 10090284) is 6-bromo-9-(3-methylbutyl)-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione.
What is the SMILES notation for 6-bromo-9-(3-methylbutyl)-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione?
The canonical SMILES for 6-bromo-9-(3-methylbutyl)-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione is CC(C)CCN1CCc2c(Br)cc3[nH]c(=O)c(=O)[nH]c3c2C1.
What is the InChIKey of 6-bromo-9-(3-methylbutyl)-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione?
The InChIKey is NZJUQOAVHJUPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O2/c1-9(2)3-5-20-6-4-10-11(8-20)14-13(7-12(10)17)18-15(21)16(22)19-14/h7,9H,3-6,8H2,1-2H3,(H,18,21)(H,19,22).
What are the key properties of 6-bromo-9-(3-methylbutyl)-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione?
6-bromo-9-(3-methylbutyl)-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione has a molecular weight of 366.26 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-9-(3-methylbutyl)-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione is sourced from PubChem (CID 10090284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).