3-(2-amino-5-nitrophenyl)-1-benzyl-6-fluoroquinoxalin-2-one;1-(furan-2-ylmethyl)-3-(3-methylphenyl)quinoxalin-2-one;3-(3-methylphenyl)-1-(pyridin-2-ylmethyl)quinoxalin-2-one;3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)quinoxalin-2-one

C82H64FN11O7S — CID 163772728

IUPAC3-(2-amino-5-nitrophenyl)-1-benzyl-6-fluoroquinoxalin-2-one;1-(furan-2-ylmethyl)-3-(3-methylphenyl)quinoxalin-2-one;3-(3-methylphenyl)-1-(pyridin-2-ylmethyl)quinoxalin-2-one;3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)quinoxalin-2-one
SMILESCc1cccc(-c2nc3ccccc3n(Cc3ccccn3)c2=O)c1.Cc1cccc(-c2nc3ccccc3n(Cc3ccco3)c2=O)c1.Cc1cccc(-c2nc3ccccc3n(Cc3cccs3)c2=O)c1.Nc1ccc([N+](=O)[O-])cc1-c1nc2cc(F)ccc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C21H15FN4O3.C21H17N3O.C20H16N2O2.C20H16N2OS/c22-14-6-9-19-18(10-14)24-20(16-11-15(26(28)29)7-8-17(16)23)21(27)25(19)12-13-4-2-1-3-5-13;1-15-7-6-8-16(13-15)20-21(25)24(14-17-9-4-5-12-22-17)19-11-3-2-10-18(19)23-20;2*1-14-6-4-7-15(12-14)19-20(23)22(13-16-8-5-11-24-16)18-10-3-2-9-17(18)21-19/h1-11H,12,23H2;2-13H,14H2,1H3;2*2-12H,13H2,1H3
InChIKeyMHUYVMDPONQCDS-UHFFFAOYSA-N
MW1366.55 g/mol
LogP16.05
Rot. Bonds13

About 3-(2-amino-5-nitrophenyl)-1-benzyl-6-fluoroquinoxalin-2-one;1-(furan-2-ylmethyl)-3-(3-methylphenyl)quinoxalin-2-one;3-(3-methylphenyl)-1-(pyridin-2-ylmethyl)quinoxalin-2-one;3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)quinoxalin-2-one

3-(2-amino-5-nitrophenyl)-1-benzyl-6-fluoroquinoxalin-2-one;1-(furan-2-ylmethyl)-3-(3-methylphenyl)quinoxalin-2-one;3-(3-methylphenyl)-1-(pyridin-2-ylmethyl)quinoxalin-2-one;3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)quinoxalin-2-one (PubChem CID 163772728) has the molecular formula C82H64FN11O7S and a molecular weight of 1366.55 g/mol. Its IUPAC name is 3-(2-amino-5-nitrophenyl)-1-benzyl-6-fluoroquinoxalin-2-one;1-(furan-2-ylmethyl)-3-(3-methylphenyl)quinoxalin-2-one;3-(3-methylphenyl)-1-(pyridin-2-ylmethyl)quinoxalin-2-one;3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)quinoxalin-2-one.

Molecular Properties

Compound Name3-(2-amino-5-nitrophenyl)-1-benzyl-6-fluoroquinoxalin-2-one;1-(furan-2-ylmethyl)-3-(3-methylphenyl)quinoxalin-2-one;3-(3-methylphenyl)-1-(pyridin-2-ylmethyl)quinoxalin-2-one;3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)quinoxalin-2-one
PubChem CID163772728
Molecular FormulaC82H64FN11O7S
Molecular Weight1366.55 g/mol
Exact Mass1365.47
IUPAC Name3-(2-amino-5-nitrophenyl)-1-benzyl-6-fluoroquinoxalin-2-one;1-(furan-2-ylmethyl)-3-(3-methylphenyl)quinoxalin-2-one;3-(3-methylphenyl)-1-(pyridin-2-ylmethyl)quinoxalin-2-one;3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)quinoxalin-2-one
SMILESCc1cccc(-c2nc3ccccc3n(Cc3ccccn3)c2=O)c1.Cc1cccc(-c2nc3ccccc3n(Cc3ccco3)c2=O)c1.Cc1cccc(-c2nc3ccccc3n(Cc3cccs3)c2=O)c1.Nc1ccc([N+](=O)[O-])cc1-c1nc2cc(F)ccc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C21H15FN4O3.C21H17N3O.C20H16N2O2.C20H16N2OS/c22-14-6-9-19-18(10-14)24-20(16-11-15(26(28)29)7-8-17(16)23)21(27)25(19)12-13-4-2-1-3-5-13;1-15-7-6-8-16(13-15)20-21(25)24(14-17-9-4-5-12-22-17)19-11-3-2-10-18(19)23-20;2*1-14-6-4-7-15(12-14)19-20(23)22(13-16-8-5-11-24-16)18-10-3-2-9-17(18)21-19/h1-11H,12,23H2;2-13H,14H2,1H3;2*2-12H,13H2,1H3
InChIKeyMHUYVMDPONQCDS-UHFFFAOYSA-N
XLogP16.05
TPSA234.75 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001366.55
LogP ≤ 516.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-nitrophenyl)-1-benzyl-6-fluoroquinoxalin-2-one;1-(furan-2-ylmethyl)-3-(3-methylphenyl)quinoxalin-2-one;3-(3-methylphenyl)-1-(pyridin-2-ylmethyl)quinoxalin-2-one;3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)quinoxalin-2-one?
The IUPAC name of 3-(2-amino-5-nitrophenyl)-1-benzyl-6-fluoroquinoxalin-2-one;1-(furan-2-ylmethyl)-3-(3-methylphenyl)quinoxalin-2-one;3-(3-methylphenyl)-1-(pyridin-2-ylmethyl)quinoxalin-2-one;3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)quinoxalin-2-one (CID 163772728) is 3-(2-amino-5-nitrophenyl)-1-benzyl-6-fluoroquinoxalin-2-one;1-(furan-2-ylmethyl)-3-(3-methylphenyl)quinoxalin-2-one;3-(3-methylphenyl)-1-(pyridin-2-ylmethyl)quinoxalin-2-one;3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)quinoxalin-2-one.
What is the SMILES notation for 3-(2-amino-5-nitrophenyl)-1-benzyl-6-fluoroquinoxalin-2-one;1-(furan-2-ylmethyl)-3-(3-methylphenyl)quinoxalin-2-one;3-(3-methylphenyl)-1-(pyridin-2-ylmethyl)quinoxalin-2-one;3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)quinoxalin-2-one?
The canonical SMILES for 3-(2-amino-5-nitrophenyl)-1-benzyl-6-fluoroquinoxalin-2-one;1-(furan-2-ylmethyl)-3-(3-methylphenyl)quinoxalin-2-one;3-(3-methylphenyl)-1-(pyridin-2-ylmethyl)quinoxalin-2-one;3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)quinoxalin-2-one is Cc1cccc(-c2nc3ccccc3n(Cc3ccccn3)c2=O)c1.Cc1cccc(-c2nc3ccccc3n(Cc3ccco3)c2=O)c1.Cc1cccc(-c2nc3ccccc3n(Cc3cccs3)c2=O)c1.Nc1ccc([N+](=O)[O-])cc1-c1nc2cc(F)ccc2n(Cc2ccccc2)c1=O.
What is the InChIKey of 3-(2-amino-5-nitrophenyl)-1-benzyl-6-fluoroquinoxalin-2-one;1-(furan-2-ylmethyl)-3-(3-methylphenyl)quinoxalin-2-one;3-(3-methylphenyl)-1-(pyridin-2-ylmethyl)quinoxalin-2-one;3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)quinoxalin-2-one?
The InChIKey is MHUYVMDPONQCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O3.C21H17N3O.C20H16N2O2.C20H16N2OS/c22-14-6-9-19-18(10-14)24-20(16-11-15(26(28)29)7-8-17(16)23)21(27)25(19)12-13-4-2-1-3-5-13;1-15-7-6-8-16(13-15)20-21(25)24(14-17-9-4-5-12-22-17)19-11-3-2-10-18(19)23-20;2*1-14-6-4-7-15(12-14)19-20(23)22(13-16-8-5-11-24-16)18-10-3-2-9-17(18)21-19/h1-11H,12,23H2;2-13H,14H2,1H3;2*2-12H,13H2,1H3.
What are the key properties of 3-(2-amino-5-nitrophenyl)-1-benzyl-6-fluoroquinoxalin-2-one;1-(furan-2-ylmethyl)-3-(3-methylphenyl)quinoxalin-2-one;3-(3-methylphenyl)-1-(pyridin-2-ylmethyl)quinoxalin-2-one;3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)quinoxalin-2-one?
3-(2-amino-5-nitrophenyl)-1-benzyl-6-fluoroquinoxalin-2-one;1-(furan-2-ylmethyl)-3-(3-methylphenyl)quinoxalin-2-one;3-(3-methylphenyl)-1-(pyridin-2-ylmethyl)quinoxalin-2-one;3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)quinoxalin-2-one has a molecular weight of 1366.55 g/mol, XLogP of 16.05, 13 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-nitrophenyl)-1-benzyl-6-fluoroquinoxalin-2-one;1-(furan-2-ylmethyl)-3-(3-methylphenyl)quinoxalin-2-one;3-(3-methylphenyl)-1-(pyridin-2-ylmethyl)quinoxalin-2-one;3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)quinoxalin-2-one is sourced from PubChem (CID 163772728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).