1-benzyl-3-methylquinoxalin-2-one

C48H42N6O3 — CID 139051924

IUPAC1-benzyl-3-methylquinoxalin-2-one
SMILESCc1nc2ccccc2n(Cc2ccccc2)c1=O.Cc1nc2ccccc2n(Cc2ccccc2)c1=O.Cc1nc2ccccc2n(Cc2ccccc2)c1=O
InChIInChI=1S/3C16H14N2O/c3*1-12-16(19)18(11-13-7-3-2-4-8-13)15-10-6-5-9-14(15)17-12/h3*2-10H,11H2,1H3
InChIKeyRRMNDDBGADQSNH-UHFFFAOYSA-N
MW750.90 g/mol
LogP8.26
Rot. Bonds6

About 1-benzyl-3-methylquinoxalin-2-one

1-benzyl-3-methylquinoxalin-2-one (PubChem CID 139051924) has the molecular formula C48H42N6O3 and a molecular weight of 750.90 g/mol. Its IUPAC name is 1-benzyl-3-methylquinoxalin-2-one.

Molecular Properties

Compound Name1-benzyl-3-methylquinoxalin-2-one
PubChem CID139051924
Molecular FormulaC48H42N6O3
Molecular Weight750.90 g/mol
Exact Mass750.33
IUPAC Name1-benzyl-3-methylquinoxalin-2-one
SMILESCc1nc2ccccc2n(Cc2ccccc2)c1=O.Cc1nc2ccccc2n(Cc2ccccc2)c1=O.Cc1nc2ccccc2n(Cc2ccccc2)c1=O
InChIInChI=1S/3C16H14N2O/c3*1-12-16(19)18(11-13-7-3-2-4-8-13)15-10-6-5-9-14(15)17-12/h3*2-10H,11H2,1H3
InChIKeyRRMNDDBGADQSNH-UHFFFAOYSA-N
XLogP8.26
TPSA104.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.90
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-methyl-1-[(4-methylphenyl)methyl]quinoxalin-2-one
CID 13170889
1-ethyl-3-methylquinoxalin-2-one
CID 139075519
1-benzyl-3-ethylquinoxalin-2-one
CID 91739681
4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]-N-(4-phenylbutan-2-yl)benzamide
CID 46324693
3-methyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]quinoxalin-2-one
CID 72940907
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylquinoxalin-2-one
CID 79765497
4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]-N-propylbenzamide
CID 46324669
1-[(6-hydrazinyl-3-pyridinyl)methyl]-3-methylquinoxalin-2-one
CID 62374868
3-(3-methyl-2-oxoquinoxalin-1-yl)propanoic acid
CID 62374383
1-benzyl-3-phenylsulfanylquinoxalin-2-one
CID 162371396
N-[(2S)-butan-2-yl]-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide
CID 92869667
1-benzyl-3-(4-methylpiperazin-1-yl)quinoxalin-2-one
CID 67481732

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methylquinoxalin-2-one?
The IUPAC name of 1-benzyl-3-methylquinoxalin-2-one (CID 139051924) is 1-benzyl-3-methylquinoxalin-2-one.
What is the SMILES notation for 1-benzyl-3-methylquinoxalin-2-one?
The canonical SMILES for 1-benzyl-3-methylquinoxalin-2-one is Cc1nc2ccccc2n(Cc2ccccc2)c1=O.Cc1nc2ccccc2n(Cc2ccccc2)c1=O.Cc1nc2ccccc2n(Cc2ccccc2)c1=O.
What is the InChIKey of 1-benzyl-3-methylquinoxalin-2-one?
The InChIKey is RRMNDDBGADQSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H14N2O/c3*1-12-16(19)18(11-13-7-3-2-4-8-13)15-10-6-5-9-14(15)17-12/h3*2-10H,11H2,1H3.
What are the key properties of 1-benzyl-3-methylquinoxalin-2-one?
1-benzyl-3-methylquinoxalin-2-one has a molecular weight of 750.90 g/mol, XLogP of 8.26, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methylquinoxalin-2-one is sourced from PubChem (CID 139051924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).