ethyl 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)benzo[g]pteridin-10-yl]heptanoate

C21H23F3N4O4 — CID 71538608

IUPACethyl 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)benzo[g]pteridin-10-yl]heptanoate
SMILESCCOC(=O)CCCCCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C(F)(F)F)cc21
InChIInChI=1S/C21H23F3N4O4/c1-3-32-16(29)8-6-4-5-7-9-28-15-11-13(21(22,23)24)12(2)10-14(15)25-17-18(28)26-20(31)27-19(17)30/h10-11H,3-9H2,1-2H3,(H,27,30,31)
InChIKeyOQPIETDTSLXHTE-UHFFFAOYSA-N
MW452.43 g/mol
LogP3.43
Rot. Bonds8

About ethyl 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)benzo[g]pteridin-10-yl]heptanoate

ethyl 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)benzo[g]pteridin-10-yl]heptanoate (PubChem CID 71538608) has the molecular formula C21H23F3N4O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is ethyl 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)benzo[g]pteridin-10-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)benzo[g]pteridin-10-yl]heptanoate
PubChem CID71538608
Molecular FormulaC21H23F3N4O4
Molecular Weight452.43 g/mol
Exact Mass452.17
IUPAC Nameethyl 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)benzo[g]pteridin-10-yl]heptanoate
SMILESCCOC(=O)CCCCCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C(F)(F)F)cc21
InChIInChI=1S/C21H23F3N4O4/c1-3-32-16(29)8-6-4-5-7-9-28-15-11-13(21(22,23)24)12(2)10-14(15)25-17-18(28)26-20(31)27-19(17)30/h10-11H,3-9H2,1-2H3,(H,27,30,31)
InChIKeyOQPIETDTSLXHTE-UHFFFAOYSA-N
XLogP3.43
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)benzo[g]pteridin-10-yl]heptanoate?
The IUPAC name of ethyl 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)benzo[g]pteridin-10-yl]heptanoate (CID 71538608) is ethyl 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)benzo[g]pteridin-10-yl]heptanoate.
What is the SMILES notation for ethyl 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)benzo[g]pteridin-10-yl]heptanoate?
The canonical SMILES for ethyl 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)benzo[g]pteridin-10-yl]heptanoate is CCOC(=O)CCCCCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C(F)(F)F)cc21.
What is the InChIKey of ethyl 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)benzo[g]pteridin-10-yl]heptanoate?
The InChIKey is OQPIETDTSLXHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4/c1-3-32-16(29)8-6-4-5-7-9-28-15-11-13(21(22,23)24)12(2)10-14(15)25-17-18(28)26-20(31)27-19(17)30/h10-11H,3-9H2,1-2H3,(H,27,30,31).
What are the key properties of ethyl 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)benzo[g]pteridin-10-yl]heptanoate?
ethyl 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)benzo[g]pteridin-10-yl]heptanoate has a molecular weight of 452.43 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)benzo[g]pteridin-10-yl]heptanoate is sourced from PubChem (CID 71538608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).