1-benzyl-7-bromo-3-(difluoromethyl)-3,4-dihydroquinoxalin-2-one

C16H13BrF2N2O — CID 164577874

IUPAC1-benzyl-7-bromo-3-(difluoromethyl)-3,4-dihydroquinoxalin-2-one
SMILESO=C1C(C(F)F)Nc2ccc(Br)cc2N1Cc1ccccc1
InChIInChI=1S/C16H13BrF2N2O/c17-11-6-7-12-13(8-11)21(9-10-4-2-1-3-5-10)16(22)14(20-12)15(18)19/h1-8,14-15,20H,9H2
InChIKeyVUPPWBFHHCSUSL-UHFFFAOYSA-N
MW367.19 g/mol
LogP4.04
Rot. Bonds3

About 1-benzyl-7-bromo-3-(difluoromethyl)-3,4-dihydroquinoxalin-2-one

1-benzyl-7-bromo-3-(difluoromethyl)-3,4-dihydroquinoxalin-2-one (PubChem CID 164577874) has the molecular formula C16H13BrF2N2O and a molecular weight of 367.19 g/mol. Its IUPAC name is 1-benzyl-7-bromo-3-(difluoromethyl)-3,4-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name1-benzyl-7-bromo-3-(difluoromethyl)-3,4-dihydroquinoxalin-2-one
PubChem CID164577874
Molecular FormulaC16H13BrF2N2O
Molecular Weight367.19 g/mol
Exact Mass366.02
IUPAC Name1-benzyl-7-bromo-3-(difluoromethyl)-3,4-dihydroquinoxalin-2-one
SMILESO=C1C(C(F)F)Nc2ccc(Br)cc2N1Cc1ccccc1
InChIInChI=1S/C16H13BrF2N2O/c17-11-6-7-12-13(8-11)21(9-10-4-2-1-3-5-10)16(22)14(20-12)15(18)19/h1-8,14-15,20H,9H2
InChIKeyVUPPWBFHHCSUSL-UHFFFAOYSA-N
XLogP4.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.19
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-bromo-3-(difluoromethyl)-3,4-dihydroquinoxalin-2-one?
The IUPAC name of 1-benzyl-7-bromo-3-(difluoromethyl)-3,4-dihydroquinoxalin-2-one (CID 164577874) is 1-benzyl-7-bromo-3-(difluoromethyl)-3,4-dihydroquinoxalin-2-one.
What is the SMILES notation for 1-benzyl-7-bromo-3-(difluoromethyl)-3,4-dihydroquinoxalin-2-one?
The canonical SMILES for 1-benzyl-7-bromo-3-(difluoromethyl)-3,4-dihydroquinoxalin-2-one is O=C1C(C(F)F)Nc2ccc(Br)cc2N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-7-bromo-3-(difluoromethyl)-3,4-dihydroquinoxalin-2-one?
The InChIKey is VUPPWBFHHCSUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF2N2O/c17-11-6-7-12-13(8-11)21(9-10-4-2-1-3-5-10)16(22)14(20-12)15(18)19/h1-8,14-15,20H,9H2.
What are the key properties of 1-benzyl-7-bromo-3-(difluoromethyl)-3,4-dihydroquinoxalin-2-one?
1-benzyl-7-bromo-3-(difluoromethyl)-3,4-dihydroquinoxalin-2-one has a molecular weight of 367.19 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-bromo-3-(difluoromethyl)-3,4-dihydroquinoxalin-2-one is sourced from PubChem (CID 164577874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).