ethyl 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)-1H-benzo[g]pteridin-3-yl]heptanoate

C21H23F3N4O4 — CID 91251319

IUPACethyl 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)-1H-benzo[g]pteridin-3-yl]heptanoate
SMILESCCOC(=O)CCCCCCn1c(=O)[nH]c2nc3cc(C(F)(F)F)c(C)cc3nc2c1=O
InChIInChI=1S/C21H23F3N4O4/c1-3-32-16(29)8-6-4-5-7-9-28-19(30)17-18(27-20(28)31)26-15-11-13(21(22,23)24)12(2)10-14(15)25-17/h10-11H,3-9H2,1-2H3,(H,26,27,31)
InChIKeyQOPNLLPRAICYIF-UHFFFAOYSA-N
MW452.43 g/mol
LogP3.47
Rot. Bonds8

About ethyl 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)-1H-benzo[g]pteridin-3-yl]heptanoate

ethyl 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)-1H-benzo[g]pteridin-3-yl]heptanoate (PubChem CID 91251319) 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)-1H-benzo[g]pteridin-3-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)-1H-benzo[g]pteridin-3-yl]heptanoate
PubChem CID91251319
Molecular FormulaC21H23F3N4O4
Molecular Weight452.43 g/mol
Exact Mass452.17
IUPAC Nameethyl 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)-1H-benzo[g]pteridin-3-yl]heptanoate
SMILESCCOC(=O)CCCCCCn1c(=O)[nH]c2nc3cc(C(F)(F)F)c(C)cc3nc2c1=O
InChIInChI=1S/C21H23F3N4O4/c1-3-32-16(29)8-6-4-5-7-9-28-19(30)17-18(27-20(28)31)26-15-11-13(21(22,23)24)12(2)10-14(15)25-17/h10-11H,3-9H2,1-2H3,(H,26,27,31)
InChIKeyQOPNLLPRAICYIF-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
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'}

Analyze ethyl 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)-1H-benzo[g]pteridin-3-yl]heptanoate with MolForge

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Related Compounds

Lumichrome
CID 5326566
N-(1,3,7-trimethyl-2,4-dioxo-1,2,3,4-tetrahydrobenzo[g]pteridin-8-yl)heptanamide
CID 15988944
3-Methyllumichrome
CID 12316311
7,8-Dimethyl-2,4-dioxo-10-(3-phenylpropyl)-1,2,3,4-tetrahydrobenzo[g]pteridin-10-ium
CID 134812686
N-[7-methyl-2,4-dioxo-3-(prop-2-en-1-yl)-1,2,3,4-tetrahydrobenzo[g]pteridin-8-yl]heptanamide
CID 22428510
10-(6-Carboxyhexyl)-8-(cyclopentylamino)-2,4-dihydroxy-7-methylbenzo[g]pteridin-10-ium
CID 134812684
10-ethyl-7,8-dimethyl-1H-benzo[g]pteridin-10-ium-2,4-dione
CID 56965958
1,3-Dimethyl-8-(trifluoromethyl)benzo[g]pteridine-2,4-dione
CID 162415492
1,3-Dimethyl-7-(trifluoromethyl)benzo[g]pteridine-2,4-dione
CID 176425434
Benzo[g]pteridine-2,4(1H,3H)-dione, 1,3,7,8-tetramethyl-
CID 622995
N-(3-butyl-7-methyl-2,4-dioxo-1,2,3,4-tetrahydrobenzo[g]pteridin-8-yl)heptanamide
CID 22428513
N-(3-hexyl-7-methyl-2,4-dioxo-1,2,3,4-tetrahydrobenzo[g]pteridin-8-yl)heptanamide
CID 22428518

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)-1H-benzo[g]pteridin-3-yl]heptanoate?
The IUPAC name of ethyl 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)-1H-benzo[g]pteridin-3-yl]heptanoate (CID 91251319) is ethyl 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)-1H-benzo[g]pteridin-3-yl]heptanoate.
What is the SMILES notation for ethyl 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)-1H-benzo[g]pteridin-3-yl]heptanoate?
The canonical SMILES for ethyl 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)-1H-benzo[g]pteridin-3-yl]heptanoate is CCOC(=O)CCCCCCn1c(=O)[nH]c2nc3cc(C(F)(F)F)c(C)cc3nc2c1=O.
What is the InChIKey of ethyl 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)-1H-benzo[g]pteridin-3-yl]heptanoate?
The InChIKey is QOPNLLPRAICYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4/c1-3-32-16(29)8-6-4-5-7-9-28-19(30)17-18(27-20(28)31)26-15-11-13(21(22,23)24)12(2)10-14(15)25-17/h10-11H,3-9H2,1-2H3,(H,26,27,31).
What are the key properties of ethyl 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)-1H-benzo[g]pteridin-3-yl]heptanoate?
ethyl 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)-1H-benzo[g]pteridin-3-yl]heptanoate has a molecular weight of 452.43 g/mol, XLogP of 3.47, 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)-1H-benzo[g]pteridin-3-yl]heptanoate is sourced from PubChem (CID 91251319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).