1-benzyl-3-[2-(benzylamino)-5-bromophenyl]quinoxalin-2-one

C28H22BrN3O — CID 22310156

IUPAC1-benzyl-3-[2-(benzylamino)-5-bromophenyl]quinoxalin-2-one
SMILESO=c1c(-c2cc(Br)ccc2NCc2ccccc2)nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C28H22BrN3O/c29-22-15-16-24(30-18-20-9-3-1-4-10-20)23(17-22)27-28(33)32(19-21-11-5-2-6-12-21)26-14-8-7-13-25(26)31-27/h1-17,30H,18-19H2
InChIKeyAGHWPMLQWFRCIX-UHFFFAOYSA-N
MW496.41 g/mol
LogP6.49
Rot. Bonds6

About 1-benzyl-3-[2-(benzylamino)-5-bromophenyl]quinoxalin-2-one

1-benzyl-3-[2-(benzylamino)-5-bromophenyl]quinoxalin-2-one (PubChem CID 22310156) has the molecular formula C28H22BrN3O and a molecular weight of 496.41 g/mol. Its IUPAC name is 1-benzyl-3-[2-(benzylamino)-5-bromophenyl]quinoxalin-2-one.

Molecular Properties

Compound Name1-benzyl-3-[2-(benzylamino)-5-bromophenyl]quinoxalin-2-one
PubChem CID22310156
Molecular FormulaC28H22BrN3O
Molecular Weight496.41 g/mol
Exact Mass495.09
IUPAC Name1-benzyl-3-[2-(benzylamino)-5-bromophenyl]quinoxalin-2-one
SMILESO=c1c(-c2cc(Br)ccc2NCc2ccccc2)nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C28H22BrN3O/c29-22-15-16-24(30-18-20-9-3-1-4-10-20)23(17-22)27-28(33)32(19-21-11-5-2-6-12-21)26-14-8-7-13-25(26)31-27/h1-17,30H,18-19H2
InChIKeyAGHWPMLQWFRCIX-UHFFFAOYSA-N
XLogP6.49
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.41
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(benzylamino)-5-bromophenyl]quinoxalin-2-one?
The IUPAC name of 1-benzyl-3-[2-(benzylamino)-5-bromophenyl]quinoxalin-2-one (CID 22310156) is 1-benzyl-3-[2-(benzylamino)-5-bromophenyl]quinoxalin-2-one.
What is the SMILES notation for 1-benzyl-3-[2-(benzylamino)-5-bromophenyl]quinoxalin-2-one?
The canonical SMILES for 1-benzyl-3-[2-(benzylamino)-5-bromophenyl]quinoxalin-2-one is O=c1c(-c2cc(Br)ccc2NCc2ccccc2)nc2ccccc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-[2-(benzylamino)-5-bromophenyl]quinoxalin-2-one?
The InChIKey is AGHWPMLQWFRCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrN3O/c29-22-15-16-24(30-18-20-9-3-1-4-10-20)23(17-22)27-28(33)32(19-21-11-5-2-6-12-21)26-14-8-7-13-25(26)31-27/h1-17,30H,18-19H2.
What are the key properties of 1-benzyl-3-[2-(benzylamino)-5-bromophenyl]quinoxalin-2-one?
1-benzyl-3-[2-(benzylamino)-5-bromophenyl]quinoxalin-2-one has a molecular weight of 496.41 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(benzylamino)-5-bromophenyl]quinoxalin-2-one is sourced from PubChem (CID 22310156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).