6-bromo-8-fluoro-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one

C13H16BrFN2O — CID 157220564

IUPAC6-bromo-8-fluoro-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one
SMILESCC(C)N1c2cc(Br)cc(F)c2N(C)C(=O)C1C
InChIInChI=1S/C13H16BrFN2O/c1-7(2)17-8(3)13(18)16(4)12-10(15)5-9(14)6-11(12)17/h5-8H,1-4H3
InChIKeyASYBEWKQJFJXML-UHFFFAOYSA-N
MW315.19 g/mol
LogP3.17
Rot. Bonds1

About 6-bromo-8-fluoro-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one

6-bromo-8-fluoro-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one (PubChem CID 157220564) has the molecular formula C13H16BrFN2O and a molecular weight of 315.19 g/mol. Its IUPAC name is 6-bromo-8-fluoro-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one.

Molecular Properties

Compound Name6-bromo-8-fluoro-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one
PubChem CID157220564
Molecular FormulaC13H16BrFN2O
Molecular Weight315.19 g/mol
Exact Mass314.04
IUPAC Name6-bromo-8-fluoro-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one
SMILESCC(C)N1c2cc(Br)cc(F)c2N(C)C(=O)C1C
InChIInChI=1S/C13H16BrFN2O/c1-7(2)17-8(3)13(18)16(4)12-10(15)5-9(14)6-11(12)17/h5-8H,1-4H3
InChIKeyASYBEWKQJFJXML-UHFFFAOYSA-N
XLogP3.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-fluoro-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one?
The IUPAC name of 6-bromo-8-fluoro-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one (CID 157220564) is 6-bromo-8-fluoro-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one.
What is the SMILES notation for 6-bromo-8-fluoro-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one?
The canonical SMILES for 6-bromo-8-fluoro-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one is CC(C)N1c2cc(Br)cc(F)c2N(C)C(=O)C1C.
What is the InChIKey of 6-bromo-8-fluoro-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one?
The InChIKey is ASYBEWKQJFJXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O/c1-7(2)17-8(3)13(18)16(4)12-10(15)5-9(14)6-11(12)17/h5-8H,1-4H3.
What are the key properties of 6-bromo-8-fluoro-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one?
6-bromo-8-fluoro-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one has a molecular weight of 315.19 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-fluoro-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one is sourced from PubChem (CID 157220564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).