7-bromo-1,3,3-trimethyl-8-(phenoxymethyl)-4H-quinoxalin-2-one;ethane

C20H25BrN2O2 — CID 123555111

IUPAC7-bromo-1,3,3-trimethyl-8-(phenoxymethyl)-4H-quinoxalin-2-one;ethane
SMILESCC.CN1C(=O)C(C)(C)Nc2ccc(Br)c(COc3ccccc3)c21
InChIInChI=1S/C18H19BrN2O2.C2H6/c1-18(2)17(22)21(3)16-13(14(19)9-10-15(16)20-18)11-23-12-7-5-4-6-8-12;1-2/h4-10,20H,11H2,1-3H3;1-2H3
InChIKeyVTYQDEFKLZOEMX-UHFFFAOYSA-N
MW405.34 g/mol
LogP5.22
Rot. Bonds3

About 7-bromo-1,3,3-trimethyl-8-(phenoxymethyl)-4H-quinoxalin-2-one;ethane

7-bromo-1,3,3-trimethyl-8-(phenoxymethyl)-4H-quinoxalin-2-one;ethane (PubChem CID 123555111) has the molecular formula C20H25BrN2O2 and a molecular weight of 405.34 g/mol. Its IUPAC name is 7-bromo-1,3,3-trimethyl-8-(phenoxymethyl)-4H-quinoxalin-2-one;ethane.

Molecular Properties

Compound Name7-bromo-1,3,3-trimethyl-8-(phenoxymethyl)-4H-quinoxalin-2-one;ethane
PubChem CID123555111
Molecular FormulaC20H25BrN2O2
Molecular Weight405.34 g/mol
Exact Mass404.11
IUPAC Name7-bromo-1,3,3-trimethyl-8-(phenoxymethyl)-4H-quinoxalin-2-one;ethane
SMILESCC.CN1C(=O)C(C)(C)Nc2ccc(Br)c(COc3ccccc3)c21
InChIInChI=1S/C18H19BrN2O2.C2H6/c1-18(2)17(22)21(3)16-13(14(19)9-10-15(16)20-18)11-23-12-7-5-4-6-8-12;1-2/h4-10,20H,11H2,1-3H3;1-2H3
InChIKeyVTYQDEFKLZOEMX-UHFFFAOYSA-N
XLogP5.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.34
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,3,3,7,8-pentamethyl-4H-quinoxalin-2-one
CID 84623091
1,3,3-trimethyl-8-propan-2-yl-4H-quinoxalin-2-one
CID 84627207
O-[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-3-oxo-1H-quinoxalin-6-yl]phenyl] 2-methylbenzenecarbothioate
CID 25224814
3,3-dimethyl-1-(2-phenoxyethyl)piperazine-2,5-dione
CID 64878650
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] chloromethanesulfonate
CID 58337202
[6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 4-methylbenzoate
CID 58337201
1-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]propan-2-yl 2-phenylmethoxyacetate
CID 126639137
7-(hydroxymethyl)-1,3,3-trimethyl-4H-quinoxalin-2-one
CID 115096207
7-[4-(3,3-dimethyl-2-oxobutoxy)-2-methoxyphenyl]-8-[(5-fluoro-2-methylphenoxy)methyl]-1,3,3-trimethyl-4H-quinoxalin-2-one
CID 126639066
[3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] 1,3-thiazole-4-carboxylate
CID 25227052
1,3,5-trimethyl-2,4,6-tris(phenoxymethyl)benzene
CID 139065941
(3S)-4-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-3-hydroxybutanenitrile
CID 126639132

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1,3,3-trimethyl-8-(phenoxymethyl)-4H-quinoxalin-2-one;ethane?
The IUPAC name of 7-bromo-1,3,3-trimethyl-8-(phenoxymethyl)-4H-quinoxalin-2-one;ethane (CID 123555111) is 7-bromo-1,3,3-trimethyl-8-(phenoxymethyl)-4H-quinoxalin-2-one;ethane.
What is the SMILES notation for 7-bromo-1,3,3-trimethyl-8-(phenoxymethyl)-4H-quinoxalin-2-one;ethane?
The canonical SMILES for 7-bromo-1,3,3-trimethyl-8-(phenoxymethyl)-4H-quinoxalin-2-one;ethane is CC.CN1C(=O)C(C)(C)Nc2ccc(Br)c(COc3ccccc3)c21.
What is the InChIKey of 7-bromo-1,3,3-trimethyl-8-(phenoxymethyl)-4H-quinoxalin-2-one;ethane?
The InChIKey is VTYQDEFKLZOEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2.C2H6/c1-18(2)17(22)21(3)16-13(14(19)9-10-15(16)20-18)11-23-12-7-5-4-6-8-12;1-2/h4-10,20H,11H2,1-3H3;1-2H3.
What are the key properties of 7-bromo-1,3,3-trimethyl-8-(phenoxymethyl)-4H-quinoxalin-2-one;ethane?
7-bromo-1,3,3-trimethyl-8-(phenoxymethyl)-4H-quinoxalin-2-one;ethane has a molecular weight of 405.34 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1,3,3-trimethyl-8-(phenoxymethyl)-4H-quinoxalin-2-one;ethane is sourced from PubChem (CID 123555111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).