7-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone

C18H13N3O5 — CID 6096805

IUPAC7-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone
SMILESCOc1ccc(Cn2c(=O)c3c(=O)c4[nH]cc[nH]c4c(=O)c3c2=O)cc1
InChIInChI=1S/C18H13N3O5/c1-26-10-4-2-9(3-5-10)8-21-17(24)11-12(18(21)25)16(23)14-13(15(11)22)19-6-7-20-14/h2-7,19-20H,8H2,1H3
InChIKeyCLXZBIUNIKOEIJ-UHFFFAOYSA-N
MW351.32 g/mol
LogP0.39
Rot. Bonds3

About 7-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone

7-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone (PubChem CID 6096805) has the molecular formula C18H13N3O5 and a molecular weight of 351.32 g/mol. Its IUPAC name is 7-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone.

Molecular Properties

Compound Name7-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone
PubChem CID6096805
Molecular FormulaC18H13N3O5
Molecular Weight351.32 g/mol
Exact Mass351.09
IUPAC Name7-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone
SMILESCOc1ccc(Cn2c(=O)c3c(=O)c4[nH]cc[nH]c4c(=O)c3c2=O)cc1
InChIInChI=1S/C18H13N3O5/c1-26-10-4-2-9(3-5-10)8-21-17(24)11-12(18(21)25)16(23)14-13(15(11)22)19-6-7-20-14/h2-7,19-20H,8H2,1H3
InChIKeyCLXZBIUNIKOEIJ-UHFFFAOYSA-N
XLogP0.39
TPSA114.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone?
The IUPAC name of 7-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone (CID 6096805) is 7-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone.
What is the SMILES notation for 7-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone?
The canonical SMILES for 7-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone is COc1ccc(Cn2c(=O)c3c(=O)c4[nH]cc[nH]c4c(=O)c3c2=O)cc1.
What is the InChIKey of 7-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone?
The InChIKey is CLXZBIUNIKOEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O5/c1-26-10-4-2-9(3-5-10)8-21-17(24)11-12(18(21)25)16(23)14-13(15(11)22)19-6-7-20-14/h2-7,19-20H,8H2,1H3.
What are the key properties of 7-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone?
7-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone has a molecular weight of 351.32 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone is sourced from PubChem (CID 6096805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).